benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate

C31H43N3O7 — CID 14581813

IUPACbenzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate
SMILESCOc1ccc(COC(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C31H43N3O7/c1-20(2)17-26(28(35)32-22(5)30(37)40-18-23-11-9-8-10-12-23)34(6)29(36)27(21(3)4)33-31(38)41-19-24-13-15-25(39-7)16-14-24/h8-16,20-22,26-27H,17-19H2,1-7H3,(H,32,35)(H,33,38)/t22-,26-,27-/m0/s1
InChIKeyRMRGMWWRGVNJMW-CAVYSCNFSA-N
MW569.70 g/mol
LogP4.07
Rot. Bonds14

About benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate

benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate (PubChem CID 14581813) has the molecular formula C31H43N3O7 and a molecular weight of 569.70 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate
PubChem CID14581813
Molecular FormulaC31H43N3O7
Molecular Weight569.70 g/mol
Exact Mass569.31
IUPAC Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate
SMILESCOc1ccc(COC(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C31H43N3O7/c1-20(2)17-26(28(35)32-22(5)30(37)40-18-23-11-9-8-10-12-23)34(6)29(36)27(21(3)4)33-31(38)41-19-24-13-15-25(39-7)16-14-24/h8-16,20-22,26-27H,17-19H2,1-7H3,(H,32,35)(H,33,38)/t22-,26-,27-/m0/s1
InChIKeyRMRGMWWRGVNJMW-CAVYSCNFSA-N
XLogP4.07
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 10816867
tert-butyl 2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]acetate
CID 11283523
benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10469699
benzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 70091271
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
tert-butyl N-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 131714439
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;hydrochloride
CID 16742165
benzyl N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55942821
benzyl N-[(2S)-1-(methoxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67325886

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate (CID 14581813) is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate is COc1ccc(COC(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)OCc2ccccc2)C(C)C)cc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate?
The InChIKey is RMRGMWWRGVNJMW-CAVYSCNFSA-N. The full InChI is InChI=1S/C31H43N3O7/c1-20(2)17-26(28(35)32-22(5)30(37)40-18-23-11-9-8-10-12-23)34(6)29(36)27(21(3)4)33-31(38)41-19-24-13-15-25(39-7)16-14-24/h8-16,20-22,26-27H,17-19H2,1-7H3,(H,32,35)(H,33,38)/t22-,26-,27-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate?
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate has a molecular weight of 569.70 g/mol, XLogP of 4.07, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 14581813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).