benzyl (2S)-2-[3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyloxy]-4-methylpentanoate

C31H41ClN2O8 — CID 10555628

IUPACbenzyl (2S)-2-[3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyloxy]-4-methylpentanoate
SMILESCOc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCC(=O)O[C@@H](CC(C)C)C(=O)OCc2ccccc2)cc1Cl
InChIInChI=1S/C31H41ClN2O8/c1-20(2)16-26(29(37)40-19-21-10-8-7-9-11-21)41-27(35)14-15-33-28(36)24(34-30(38)42-31(3,4)5)18-22-12-13-25(39-6)23(32)17-22/h7-13,17,20,24,26H,14-16,18-19H2,1-6H3,(H,33,36)(H,34,38)/t24-,26+/m1/s1
InChIKeyRBAHUNDJORCMJM-RSXGOPAZSA-N
MW605.13 g/mol
LogP4.99
Rot. Bonds14

About benzyl (2S)-2-[3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyloxy]-4-methylpentanoate

benzyl (2S)-2-[3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyloxy]-4-methylpentanoate (PubChem CID 10555628) has the molecular formula C31H41ClN2O8 and a molecular weight of 605.13 g/mol. Its IUPAC name is benzyl (2S)-2-[3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyloxy]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyloxy]-4-methylpentanoate
PubChem CID10555628
Molecular FormulaC31H41ClN2O8
Molecular Weight605.13 g/mol
Exact Mass604.26
IUPAC Namebenzyl (2S)-2-[3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyloxy]-4-methylpentanoate
SMILESCOc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCC(=O)O[C@@H](CC(C)C)C(=O)OCc2ccccc2)cc1Cl
InChIInChI=1S/C31H41ClN2O8/c1-20(2)16-26(29(37)40-19-21-10-8-7-9-11-21)41-27(35)14-15-33-28(36)24(34-30(38)42-31(3,4)5)18-22-12-13-25(39-6)23(32)17-22/h7-13,17,20,24,26H,14-16,18-19H2,1-6H3,(H,33,36)(H,34,38)/t24-,26+/m1/s1
InChIKeyRBAHUNDJORCMJM-RSXGOPAZSA-N
XLogP4.99
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.13
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-[3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyloxy]-4-methylpentanoate with MolForge

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Related Compounds

benzyl (2R)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]pentanoate
CID 11165299
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680
5-O-benzyl 1-O-methyl (2R)-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioate
CID 10578952
benzyl (2S)-3-(4-amino-3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 58746513
3-(3-chloro-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880481
benzyl 2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]acetate
CID 12854305
tert-butyl N-[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743211
tert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743989
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
benzyl (3S)-5-chloro-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-oxopentanoate
CID 10577409
tert-butyl N-[(2S)-1-[[(3S)-1-(methoxyamino)-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102505974
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyloxy]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyloxy]-4-methylpentanoate (CID 10555628) is benzyl (2S)-2-[3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyloxy]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyloxy]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyloxy]-4-methylpentanoate is COc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCC(=O)O[C@@H](CC(C)C)C(=O)OCc2ccccc2)cc1Cl.
What is the InChIKey of benzyl (2S)-2-[3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyloxy]-4-methylpentanoate?
The InChIKey is RBAHUNDJORCMJM-RSXGOPAZSA-N. The full InChI is InChI=1S/C31H41ClN2O8/c1-20(2)16-26(29(37)40-19-21-10-8-7-9-11-21)41-27(35)14-15-33-28(36)24(34-30(38)42-31(3,4)5)18-22-12-13-25(39-6)23(32)17-22/h7-13,17,20,24,26H,14-16,18-19H2,1-6H3,(H,33,36)(H,34,38)/t24-,26+/m1/s1.
What are the key properties of benzyl (2S)-2-[3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyloxy]-4-methylpentanoate?
benzyl (2S)-2-[3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyloxy]-4-methylpentanoate has a molecular weight of 605.13 g/mol, XLogP of 4.99, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyloxy]-4-methylpentanoate is sourced from PubChem (CID 10555628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).