methyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate

C31H40N4O7 — CID 10721962

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate
SMILESCOC(=O)[C@H](CN1CCCC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H40N4O7/c1-21(2)17-24(34-31(40)42-20-23-13-8-5-9-14-23)28(37)32-25(18-22-11-6-4-7-12-22)29(38)33-26(30(39)41-3)19-35-16-10-15-27(35)36/h4-9,11-14,21,24-26H,10,15-20H2,1-3H3,(H,32,37)(H,33,38)(H,34,40)/t24-,25-,26-/m0/s1
InChIKeyPDEZQOBFHNYNJR-GSDHBNRESA-N
MW580.68 g/mol
LogP2.34
Rot. Bonds14

About methyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate (PubChem CID 10721962) has the molecular formula C31H40N4O7 and a molecular weight of 580.68 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate
PubChem CID10721962
Molecular FormulaC31H40N4O7
Molecular Weight580.68 g/mol
Exact Mass580.29
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate
SMILESCOC(=O)[C@H](CN1CCCC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H40N4O7/c1-21(2)17-24(34-31(40)42-20-23-13-8-5-9-14-23)28(37)32-25(18-22-11-6-4-7-12-22)29(38)33-26(30(39)41-3)19-35-16-10-15-27(35)36/h4-9,11-14,21,24-26H,10,15-20H2,1-3H3,(H,32,37)(H,33,38)(H,34,40)/t24-,25-,26-/m0/s1
InChIKeyPDEZQOBFHNYNJR-GSDHBNRESA-N
XLogP2.34
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.68
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate with MolForge

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Related Compounds

methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-methylpropanoylamino)propanoate
CID 10555280
benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70470193
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 162645637
CID 67335724
CID 67335724
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816
benzyl (4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2,3-dioxo-5-phenylpentanoate
CID 90663135
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
benzyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 11027472
(2S)-2-amino-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3-phenylpropanamide;hydrochloride
CID 119298734

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate (CID 10721962) is methyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate is COC(=O)[C@H](CN1CCCC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate?
The InChIKey is PDEZQOBFHNYNJR-GSDHBNRESA-N. The full InChI is InChI=1S/C31H40N4O7/c1-21(2)17-24(34-31(40)42-20-23-13-8-5-9-14-23)28(37)32-25(18-22-11-6-4-7-12-22)29(38)33-26(30(39)41-3)19-35-16-10-15-27(35)36/h4-9,11-14,21,24-26H,10,15-20H2,1-3H3,(H,32,37)(H,33,38)(H,34,40)/t24-,25-,26-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate has a molecular weight of 580.68 g/mol, XLogP of 2.34, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate is sourced from PubChem (CID 10721962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).