benzyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[[2-[(2-aminophenyl)carbamoyl]-1-benzothiophen-6-yl]methyl]carbamate

C35H31N5O4S — CID 68696380

IUPACbenzyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[[2-[(2-aminophenyl)carbamoyl]-1-benzothiophen-6-yl]methyl]carbamate
SMILESNc1ccccc1NC(=O)c1cc2ccc(CN(C(=O)OCc3ccccc3)C(=O)[C@@H](N)Cc3c[nH]c4ccccc34)cc2s1
InChIInChI=1S/C35H31N5O4S/c36-27-11-5-7-13-30(27)39-33(41)32-18-24-15-14-23(16-31(24)45-32)20-40(35(43)44-21-22-8-2-1-3-9-22)34(42)28(37)17-25-19-38-29-12-6-4-10-26(25)29/h1-16,18-19,28,38H,17,20-21,36-37H2,(H,39,41)/t28-/m0/s1
InChIKeyDAHOGFNVHNSJHI-NDEPHWFRSA-N
MW617.73 g/mol
LogP6.45
Rot. Bonds9

About benzyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[[2-[(2-aminophenyl)carbamoyl]-1-benzothiophen-6-yl]methyl]carbamate

benzyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[[2-[(2-aminophenyl)carbamoyl]-1-benzothiophen-6-yl]methyl]carbamate (PubChem CID 68696380) has the molecular formula C35H31N5O4S and a molecular weight of 617.73 g/mol. Its IUPAC name is benzyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[[2-[(2-aminophenyl)carbamoyl]-1-benzothiophen-6-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[[2-[(2-aminophenyl)carbamoyl]-1-benzothiophen-6-yl]methyl]carbamate
PubChem CID68696380
Molecular FormulaC35H31N5O4S
Molecular Weight617.73 g/mol
Exact Mass617.21
IUPAC Namebenzyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[[2-[(2-aminophenyl)carbamoyl]-1-benzothiophen-6-yl]methyl]carbamate
SMILESNc1ccccc1NC(=O)c1cc2ccc(CN(C(=O)OCc3ccccc3)C(=O)[C@@H](N)Cc3c[nH]c4ccccc34)cc2s1
InChIInChI=1S/C35H31N5O4S/c36-27-11-5-7-13-30(27)39-33(41)32-18-24-15-14-23(16-31(24)45-32)20-40(35(43)44-21-22-8-2-1-3-9-22)34(42)28(37)17-25-19-38-29-12-6-4-10-26(25)29/h1-16,18-19,28,38H,17,20-21,36-37H2,(H,39,41)/t28-/m0/s1
InChIKeyDAHOGFNVHNSJHI-NDEPHWFRSA-N
XLogP6.45
TPSA143.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.73
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[[2-[(2-aminophenyl)carbamoyl]-1-benzothiophen-6-yl]methyl]carbamate with MolForge

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Related Compounds

N-(2-aminophenyl)-6-[1-(1H-indol-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 11961249
benzyl 2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-phenylmethoxycarbonylamino]phenyl]acetate
CID 54257862
benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 3084617
benzyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 44629900
(4-chlorophenyl)methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)carbamate
CID 54339456
benzyl (2S,3R)-2-[bis[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate
CID 174669600
benzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate
CID 174582730
(3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 10041814
tert-butyl N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-(2-phenylacetyl)carbamate
CID 68881126
benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 23178802
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[[2-[(2-aminophenyl)carbamoyl]-1-benzothiophen-6-yl]methyl]carbamate?
The IUPAC name of benzyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[[2-[(2-aminophenyl)carbamoyl]-1-benzothiophen-6-yl]methyl]carbamate (CID 68696380) is benzyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[[2-[(2-aminophenyl)carbamoyl]-1-benzothiophen-6-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[[2-[(2-aminophenyl)carbamoyl]-1-benzothiophen-6-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[[2-[(2-aminophenyl)carbamoyl]-1-benzothiophen-6-yl]methyl]carbamate is Nc1ccccc1NC(=O)c1cc2ccc(CN(C(=O)OCc3ccccc3)C(=O)[C@@H](N)Cc3c[nH]c4ccccc34)cc2s1.
What is the InChIKey of benzyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[[2-[(2-aminophenyl)carbamoyl]-1-benzothiophen-6-yl]methyl]carbamate?
The InChIKey is DAHOGFNVHNSJHI-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H31N5O4S/c36-27-11-5-7-13-30(27)39-33(41)32-18-24-15-14-23(16-31(24)45-32)20-40(35(43)44-21-22-8-2-1-3-9-22)34(42)28(37)17-25-19-38-29-12-6-4-10-26(25)29/h1-16,18-19,28,38H,17,20-21,36-37H2,(H,39,41)/t28-/m0/s1.
What are the key properties of benzyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[[2-[(2-aminophenyl)carbamoyl]-1-benzothiophen-6-yl]methyl]carbamate?
benzyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[[2-[(2-aminophenyl)carbamoyl]-1-benzothiophen-6-yl]methyl]carbamate has a molecular weight of 617.73 g/mol, XLogP of 6.45, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[[2-[(2-aminophenyl)carbamoyl]-1-benzothiophen-6-yl]methyl]carbamate is sourced from PubChem (CID 68696380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).