benzyl (2S)-3-[[cyclohexa-1,5-dien-1-ylmethyl(methyl)carbamoyl]amino]-2-[[2-methyl-4-[(3-methylphenyl)methylcarbamoyl]benzoyl]amino]propanoate

C36H40N4O5 — CID 170275652

IUPACbenzyl (2S)-3-[[cyclohexa-1,5-dien-1-ylmethyl(methyl)carbamoyl]amino]-2-[[2-methyl-4-[(3-methylphenyl)methylcarbamoyl]benzoyl]amino]propanoate
SMILESCc1cccc(CNC(=O)c2ccc(C(=O)N[C@@H](CNC(=O)N(C)CC3=CCCC=C3)C(=O)OCc3ccccc3)c(C)c2)c1
InChIInChI=1S/C36H40N4O5/c1-25-11-10-16-29(19-25)21-37-33(41)30-17-18-31(26(2)20-30)34(42)39-32(35(43)45-24-28-14-8-5-9-15-28)22-38-36(44)40(3)23-27-12-6-4-7-13-27/h5-6,8-20,32H,4,7,21-24H2,1-3H3,(H,37,41)(H,38,44)(H,39,42)/t32-/m0/s1
InChIKeyOMFBBJJHDFBVAL-YTTGMZPUSA-N
MW608.74 g/mol
LogP4.99
Rot. Bonds12

About benzyl (2S)-3-[[cyclohexa-1,5-dien-1-ylmethyl(methyl)carbamoyl]amino]-2-[[2-methyl-4-[(3-methylphenyl)methylcarbamoyl]benzoyl]amino]propanoate

benzyl (2S)-3-[[cyclohexa-1,5-dien-1-ylmethyl(methyl)carbamoyl]amino]-2-[[2-methyl-4-[(3-methylphenyl)methylcarbamoyl]benzoyl]amino]propanoate (PubChem CID 170275652) has the molecular formula C36H40N4O5 and a molecular weight of 608.74 g/mol. Its IUPAC name is benzyl (2S)-3-[[cyclohexa-1,5-dien-1-ylmethyl(methyl)carbamoyl]amino]-2-[[2-methyl-4-[(3-methylphenyl)methylcarbamoyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-[[cyclohexa-1,5-dien-1-ylmethyl(methyl)carbamoyl]amino]-2-[[2-methyl-4-[(3-methylphenyl)methylcarbamoyl]benzoyl]amino]propanoate
PubChem CID170275652
Molecular FormulaC36H40N4O5
Molecular Weight608.74 g/mol
Exact Mass608.30
IUPAC Namebenzyl (2S)-3-[[cyclohexa-1,5-dien-1-ylmethyl(methyl)carbamoyl]amino]-2-[[2-methyl-4-[(3-methylphenyl)methylcarbamoyl]benzoyl]amino]propanoate
SMILESCc1cccc(CNC(=O)c2ccc(C(=O)N[C@@H](CNC(=O)N(C)CC3=CCCC=C3)C(=O)OCc3ccccc3)c(C)c2)c1
InChIInChI=1S/C36H40N4O5/c1-25-11-10-16-29(19-25)21-37-33(41)30-17-18-31(26(2)20-30)34(42)39-32(35(43)45-24-28-14-8-5-9-15-28)22-38-36(44)40(3)23-27-12-6-4-7-13-27/h5-6,8-20,32H,4,7,21-24H2,1-3H3,(H,37,41)(H,38,44)(H,39,42)/t32-/m0/s1
InChIKeyOMFBBJJHDFBVAL-YTTGMZPUSA-N
XLogP4.99
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.74
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-3-[[cyclohexa-1,5-dien-1-ylmethyl(methyl)carbamoyl]amino]-2-[[2-methyl-4-[(3-methylphenyl)methylcarbamoyl]benzoyl]amino]propanoate with MolForge

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Related Compounds

2-methyl-3-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]propanoic acid
CID 62671339
N-[(3-methylphenyl)methyl]-3-phenylmethoxybenzamide
CID 50875108
cyclohexa-1,5-dien-1-ylmethyl N-benzylcarbamate;molecular hydrogen
CID 156740517
2-dimethoxyphosphoryl-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]acetic acid
CID 141037797
(2S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
CID 68823763
3-[[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]methyl]pentanoic acid
CID 81066467
3-methoxy-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 103158759
3-methyl-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 81069552
methyl (2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131723025
2-methyl-3-[methyl-[(3-methylphenyl)methylcarbamoyl]amino]propanoic acid
CID 55007666
2-N-hydroxy-6-N-[(3-methylphenyl)methyl]naphthalene-2,6-dicarboxamide
CID 25256330
benzyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 130156986

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[[cyclohexa-1,5-dien-1-ylmethyl(methyl)carbamoyl]amino]-2-[[2-methyl-4-[(3-methylphenyl)methylcarbamoyl]benzoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-3-[[cyclohexa-1,5-dien-1-ylmethyl(methyl)carbamoyl]amino]-2-[[2-methyl-4-[(3-methylphenyl)methylcarbamoyl]benzoyl]amino]propanoate (CID 170275652) is benzyl (2S)-3-[[cyclohexa-1,5-dien-1-ylmethyl(methyl)carbamoyl]amino]-2-[[2-methyl-4-[(3-methylphenyl)methylcarbamoyl]benzoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-3-[[cyclohexa-1,5-dien-1-ylmethyl(methyl)carbamoyl]amino]-2-[[2-methyl-4-[(3-methylphenyl)methylcarbamoyl]benzoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-3-[[cyclohexa-1,5-dien-1-ylmethyl(methyl)carbamoyl]amino]-2-[[2-methyl-4-[(3-methylphenyl)methylcarbamoyl]benzoyl]amino]propanoate is Cc1cccc(CNC(=O)c2ccc(C(=O)N[C@@H](CNC(=O)N(C)CC3=CCCC=C3)C(=O)OCc3ccccc3)c(C)c2)c1.
What is the InChIKey of benzyl (2S)-3-[[cyclohexa-1,5-dien-1-ylmethyl(methyl)carbamoyl]amino]-2-[[2-methyl-4-[(3-methylphenyl)methylcarbamoyl]benzoyl]amino]propanoate?
The InChIKey is OMFBBJJHDFBVAL-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H40N4O5/c1-25-11-10-16-29(19-25)21-37-33(41)30-17-18-31(26(2)20-30)34(42)39-32(35(43)45-24-28-14-8-5-9-15-28)22-38-36(44)40(3)23-27-12-6-4-7-13-27/h5-6,8-20,32H,4,7,21-24H2,1-3H3,(H,37,41)(H,38,44)(H,39,42)/t32-/m0/s1.
What are the key properties of benzyl (2S)-3-[[cyclohexa-1,5-dien-1-ylmethyl(methyl)carbamoyl]amino]-2-[[2-methyl-4-[(3-methylphenyl)methylcarbamoyl]benzoyl]amino]propanoate?
benzyl (2S)-3-[[cyclohexa-1,5-dien-1-ylmethyl(methyl)carbamoyl]amino]-2-[[2-methyl-4-[(3-methylphenyl)methylcarbamoyl]benzoyl]amino]propanoate has a molecular weight of 608.74 g/mol, XLogP of 4.99, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-[[cyclohexa-1,5-dien-1-ylmethyl(methyl)carbamoyl]amino]-2-[[2-methyl-4-[(3-methylphenyl)methylcarbamoyl]benzoyl]amino]propanoate is sourced from PubChem (CID 170275652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).