(3S)-3-[2-ethyl-2-[(2S)-1-[methyl-(3,4,5-trimethoxybenzoyl)amino]-3-phenylpropan-2-yl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid;2,2,2-trifluoroacetic acid

C36H43F3N4O8 — CID 67650119

IUPAC(3S)-3-[2-ethyl-2-[(2S)-1-[methyl-(3,4,5-trimethoxybenzoyl)amino]-3-phenylpropan-2-yl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid;2,2,2-trifluoroacetic acid
SMILESCCN(N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@@H](Cc1ccccc1)CN(C)C(=O)c1cc(OC)c(OC)c(OC)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H42N4O6.C2HF3O2/c1-6-38(36-26(20-32(39)40)17-25-21-35-29-15-11-10-14-28(25)29)27(16-23-12-8-7-9-13-23)22-37(2)34(41)24-18-30(42-3)33(44-5)31(19-24)43-4;3-2(4,5)1(6)7/h7-15,18-19,21,26-27,35-36H,6,16-17,20,22H2,1-5H3,(H,39,40);(H,6,7)/t26-,27-;/m0./s1
InChIKeyQVCDNSCISJGSND-WMXJXTQLSA-N
MW716.75 g/mol
LogP5.42
Rot. Bonds16

About (3S)-3-[2-ethyl-2-[(2S)-1-[methyl-(3,4,5-trimethoxybenzoyl)amino]-3-phenylpropan-2-yl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid;2,2,2-trifluoroacetic acid

(3S)-3-[2-ethyl-2-[(2S)-1-[methyl-(3,4,5-trimethoxybenzoyl)amino]-3-phenylpropan-2-yl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67650119) has the molecular formula C36H43F3N4O8 and a molecular weight of 716.75 g/mol. Its IUPAC name is (3S)-3-[2-ethyl-2-[(2S)-1-[methyl-(3,4,5-trimethoxybenzoyl)amino]-3-phenylpropan-2-yl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-3-[2-ethyl-2-[(2S)-1-[methyl-(3,4,5-trimethoxybenzoyl)amino]-3-phenylpropan-2-yl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID67650119
Molecular FormulaC36H43F3N4O8
Molecular Weight716.75 g/mol
Exact Mass716.30
IUPAC Name(3S)-3-[2-ethyl-2-[(2S)-1-[methyl-(3,4,5-trimethoxybenzoyl)amino]-3-phenylpropan-2-yl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid;2,2,2-trifluoroacetic acid
SMILESCCN(N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@@H](Cc1ccccc1)CN(C)C(=O)c1cc(OC)c(OC)c(OC)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H42N4O6.C2HF3O2/c1-6-38(36-26(20-32(39)40)17-25-21-35-29-15-11-10-14-28(25)29)27(16-23-12-8-7-9-13-23)22-37(2)34(41)24-18-30(42-3)33(44-5)31(19-24)43-4;3-2(4,5)1(6)7/h7-15,18-19,21,26-27,35-36H,6,16-17,20,22H2,1-5H3,(H,39,40);(H,6,7)/t26-,27-;/m0./s1
InChIKeyQVCDNSCISJGSND-WMXJXTQLSA-N
XLogP5.42
TPSA153.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.75
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-3-[2-ethyl-2-[(2S)-1-[methyl-(3,4,5-trimethoxybenzoyl)amino]-3-phenylpropan-2-yl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3S)-3-[2-[(2S)-1-[benzoyl(methyl)amino]-3-phenylpropan-2-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid
CID 67683506
3-[2-[[(1S)-3-[benzyl(methyl)amino]-3-oxo-1-phenylpropyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid
CID 67716218
1-(1H-indol-3-yl)-3-methoxypropan-2-amine;2,2,2-trifluoroacetic acid
CID 139431923
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
N-(1H-indol-3-ylmethyl)-3,4-dimethoxy-N-methylbenzamide
CID 110733002
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
(2S)-2-[[(2R)-2-[(3,5-dimethoxybenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 67675254
(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid
CID 51997757
N-ethyl-N-[(S)-1H-indol-3-yl-(4-methylphenyl)methyl]-3,4,5-trimethoxybenzamide
CID 35342946
(3R)-3-[1-[[1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid
CID 174331721
(3R)-4-(1H-indol-3-yl)-3-[2-[1-(2-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]butanoic acid
CID 70202705
(3S)-3-[[1-amino-4-(4-methoxyphenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid
CID 70202914

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-ethyl-2-[(2S)-1-[methyl-(3,4,5-trimethoxybenzoyl)amino]-3-phenylpropan-2-yl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-3-[2-ethyl-2-[(2S)-1-[methyl-(3,4,5-trimethoxybenzoyl)amino]-3-phenylpropan-2-yl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid;2,2,2-trifluoroacetic acid (CID 67650119) is (3S)-3-[2-ethyl-2-[(2S)-1-[methyl-(3,4,5-trimethoxybenzoyl)amino]-3-phenylpropan-2-yl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-3-[2-ethyl-2-[(2S)-1-[methyl-(3,4,5-trimethoxybenzoyl)amino]-3-phenylpropan-2-yl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-3-[2-ethyl-2-[(2S)-1-[methyl-(3,4,5-trimethoxybenzoyl)amino]-3-phenylpropan-2-yl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid;2,2,2-trifluoroacetic acid is CCN(N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@@H](Cc1ccccc1)CN(C)C(=O)c1cc(OC)c(OC)c(OC)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-3-[2-ethyl-2-[(2S)-1-[methyl-(3,4,5-trimethoxybenzoyl)amino]-3-phenylpropan-2-yl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QVCDNSCISJGSND-WMXJXTQLSA-N. The full InChI is InChI=1S/C34H42N4O6.C2HF3O2/c1-6-38(36-26(20-32(39)40)17-25-21-35-29-15-11-10-14-28(25)29)27(16-23-12-8-7-9-13-23)22-37(2)34(41)24-18-30(42-3)33(44-5)31(19-24)43-4;3-2(4,5)1(6)7/h7-15,18-19,21,26-27,35-36H,6,16-17,20,22H2,1-5H3,(H,39,40);(H,6,7)/t26-,27-;/m0./s1.
What are the key properties of (3S)-3-[2-ethyl-2-[(2S)-1-[methyl-(3,4,5-trimethoxybenzoyl)amino]-3-phenylpropan-2-yl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid;2,2,2-trifluoroacetic acid?
(3S)-3-[2-ethyl-2-[(2S)-1-[methyl-(3,4,5-trimethoxybenzoyl)amino]-3-phenylpropan-2-yl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 716.75 g/mol, XLogP of 5.42, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-ethyl-2-[(2S)-1-[methyl-(3,4,5-trimethoxybenzoyl)amino]-3-phenylpropan-2-yl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67650119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).