A1ACH

Nalpha-{(2S)-1-[(3S)-2-acetyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]piperidine-2-carbonyl}-5-fluoro-L-tryptophanamide

Created: 2024-01-12
Last modified:  2024-11-06

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Chemical Details

Formal Charge0
Atom Count75
Chiral Atom Count3
Bond Count80
Aromatic Bond Count20
2D diagram of A1ACH
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Chemical Component Summary

NameNalpha-{(2S)-1-[(3S)-2-acetyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]piperidine-2-carbonyl}-5-fluoro-L-tryptophanamide
Systematic Name (OpenEye OEToolkits)(2~{S})-~{N}-[(2~{S})-1-azanyl-3-(5-fluoranyl-1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]-1-[[(3~{S})-2-ethanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]carbonyl]piperidine-2-carboxamide
FormulaC31 H33 F N6 O4
Molecular Weight572.63
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs14.52O=C(C1Cc2c3ccccc3[NH]c2CN1C(C)=O)N1CCCCC1C(=O)NC(Cc1c[NH]c2ccc(F)cc21)C(N)=O
SMILESCACTVS3.385CC(=O)N1Cc2[nH]c3ccccc3c2C[CH]1C(=O)N4CCCC[CH]4C(=O)N[CH](Cc5c[nH]c6ccc(F)cc56)C(N)=O
SMILESOpenEye OEToolkits3.1.0.0CC(=O)N1Cc2c(c3ccccc3[nH]2)CC1C(=O)N4CCCCC4C(=O)NC(Cc5c[nH]c6c5cc(cc6)F)C(=O)N
Canonical SMILESCACTVS3.385 CC(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)N4CCCC[C@H]4C(=O)N[C@@H](Cc5c[nH]c6ccc(F)cc56)C(N)=O
Canonical SMILESOpenEye OEToolkits3.1.0.0 CC(=O)N1Cc2c(c3ccccc3[nH]2)C[C@H]1C(=O)N4CCCC[C@H]4C(=O)N[C@@H](Cc5c[nH]c6c5cc(cc6)F)C(=O)N
InChIInChI1.06 InChI=1S/C31H33FN6O4/c1-17(39)38-16-26-22(20-6-2-3-7-24(20)35-26)14-28(38)31(42)37-11-5-4-8-27(37)30(41)36-25(29(33)40)12-18-15-34-23-10-9-19(32)13-21(18)23/h2-3,6-7,9-10,13,15,25,27-28,34-35H,4-5,8,11-12,14,16H2,1H3,(H2,33,40)(H,36,41)/t25-,27-,28-/m0/s1
InChIKeyInChI1.06 VWCVSCYVDCSUOY-MYKRZTLLSA-N