benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C37H42N10O6S — CID 54471570

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1nn[nH]n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C37H42N10O6S/c1-54-17-16-28(34(49)42-31(20-32-44-46-47-45-32)36(51)41-29(33(38)48)18-23-10-4-2-5-11-23)40-35(50)30(19-25-21-39-27-15-9-8-14-26(25)27)43-37(52)53-22-24-12-6-3-7-13-24/h2-15,21,28-31,39H,16-20,22H2,1H3,(H2,38,48)(H,40,50)(H,41,51)(H,42,49)(H,43,52)(H,44,45,46,47)/t28-,29-,30-,31-/m0/s1
InChIKeyXISOMTXISXHZHI-ORYMTKCHSA-N
MW754.87 g/mol
LogP1.70
Rot. Bonds19

About benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 54471570) has the molecular formula C37H42N10O6S and a molecular weight of 754.87 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
PubChem CID54471570
Molecular FormulaC37H42N10O6S
Molecular Weight754.87 g/mol
Exact Mass754.30
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1nn[nH]n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C37H42N10O6S/c1-54-17-16-28(34(49)42-31(20-32-44-46-47-45-32)36(51)41-29(33(38)48)18-23-10-4-2-5-11-23)40-35(50)30(19-25-21-39-27-15-9-8-14-26(25)27)43-37(52)53-22-24-12-6-3-7-13-24/h2-15,21,28-31,39H,16-20,22H2,1H3,(H2,38,48)(H,40,50)(H,41,51)(H,42,49)(H,43,52)(H,44,45,46,47)/t28-,29-,30-,31-/m0/s1
InChIKeyXISOMTXISXHZHI-ORYMTKCHSA-N
XLogP1.70
TPSA238.97 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.87
LogP ≤ 51.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 21074410
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 21074407
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoic acid
CID 101398084
benzyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 92960158
(3R)-3-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 7154732
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 22657218
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22659130
benzyl (3R)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoate
CID 125154707
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19947575
2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18311392
4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699627

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 54471570) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1nn[nH]n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is XISOMTXISXHZHI-ORYMTKCHSA-N. The full InChI is InChI=1S/C37H42N10O6S/c1-54-17-16-28(34(49)42-31(20-32-44-46-47-45-32)36(51)41-29(33(38)48)18-23-10-4-2-5-11-23)40-35(50)30(19-25-21-39-27-15-9-8-14-26(25)27)43-37(52)53-22-24-12-6-3-7-13-24/h2-15,21,28-31,39H,16-20,22H2,1H3,(H2,38,48)(H,40,50)(H,41,51)(H,42,49)(H,43,52)(H,44,45,46,47)/t28-,29-,30-,31-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 754.87 g/mol, XLogP of 1.70, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54471570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).