(2S)-2-[[(2-benzylcyclopentyl)oxycarbonylamino]-(4-methylpentanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid

C26H37N3O6 — CID 175380130

IUPAC(2S)-2-[[(2-benzylcyclopentyl)oxycarbonylamino]-(4-methylpentanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid
SMILESCC(C)CCC(=O)N(NC(=O)OC1CCCC1Cc1ccccc1)[C@@H](CC1CCNC1=O)C(=O)O
InChIInChI=1S/C26H37N3O6/c1-17(2)11-12-23(30)29(21(25(32)33)16-20-13-14-27-24(20)31)28-26(34)35-22-10-6-9-19(22)15-18-7-4-3-5-8-18/h3-5,7-8,17,19-22H,6,9-16H2,1-2H3,(H,27,31)(H,28,34)(H,32,33)/t19?,20?,21-,22?/m0/s1
InChIKeyVBCMXWUHXREKPU-GMONCZTGSA-N
MW487.60 g/mol
LogP3.28
Rot. Bonds10

About (2S)-2-[[(2-benzylcyclopentyl)oxycarbonylamino]-(4-methylpentanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid

(2S)-2-[[(2-benzylcyclopentyl)oxycarbonylamino]-(4-methylpentanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid (PubChem CID 175380130) has the molecular formula C26H37N3O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is (2S)-2-[[(2-benzylcyclopentyl)oxycarbonylamino]-(4-methylpentanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2-benzylcyclopentyl)oxycarbonylamino]-(4-methylpentanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid
PubChem CID175380130
Molecular FormulaC26H37N3O6
Molecular Weight487.60 g/mol
Exact Mass487.27
IUPAC Name(2S)-2-[[(2-benzylcyclopentyl)oxycarbonylamino]-(4-methylpentanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid
SMILESCC(C)CCC(=O)N(NC(=O)OC1CCCC1Cc1ccccc1)[C@@H](CC1CCNC1=O)C(=O)O
InChIInChI=1S/C26H37N3O6/c1-17(2)11-12-23(30)29(21(25(32)33)16-20-13-14-27-24(20)31)28-26(34)35-22-10-6-9-19(22)15-18-7-4-3-5-8-18/h3-5,7-8,17,19-22H,6,9-16H2,1-2H3,(H,27,31)(H,28,34)(H,32,33)/t19?,20?,21-,22?/m0/s1
InChIKeyVBCMXWUHXREKPU-GMONCZTGSA-N
XLogP3.28
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-benzylcyclopentyl) N-[1-[[4-amino-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 175379899
methyl (2S)-2-[[(2S)-2-[(2-benzylcyclopentyl)oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156883491
ethyl (2S)-2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 167435601
[2-[(3-chlorophenyl)methyl]cyclopentyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 175389055
(2S)-2-[[(5-ethyl-1,3-dioxan-5-yl)oxycarbonylamino]-(4-methylpentanoyl)amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
CID 175392252
methyl (2S)-2-[[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156883480
2-phenylethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
CID 170898224
benzyl N-[(2S)-5-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate
CID 166881821
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 134306185
(2S)-2-[[(2S)-2-[[benzyl(cyclohexyl)carbamoyl]amino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
CID 156883831
(1-benzylcyclobutyl) N-[1-[[4-amino-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 175379975
(2R)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
CID 131704476

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2-benzylcyclopentyl)oxycarbonylamino]-(4-methylpentanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2-benzylcyclopentyl)oxycarbonylamino]-(4-methylpentanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid (CID 175380130) is (2S)-2-[[(2-benzylcyclopentyl)oxycarbonylamino]-(4-methylpentanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2-benzylcyclopentyl)oxycarbonylamino]-(4-methylpentanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2-benzylcyclopentyl)oxycarbonylamino]-(4-methylpentanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid is CC(C)CCC(=O)N(NC(=O)OC1CCCC1Cc1ccccc1)[C@@H](CC1CCNC1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2-benzylcyclopentyl)oxycarbonylamino]-(4-methylpentanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid?
The InChIKey is VBCMXWUHXREKPU-GMONCZTGSA-N. The full InChI is InChI=1S/C26H37N3O6/c1-17(2)11-12-23(30)29(21(25(32)33)16-20-13-14-27-24(20)31)28-26(34)35-22-10-6-9-19(22)15-18-7-4-3-5-8-18/h3-5,7-8,17,19-22H,6,9-16H2,1-2H3,(H,27,31)(H,28,34)(H,32,33)/t19?,20?,21-,22?/m0/s1.
What are the key properties of (2S)-2-[[(2-benzylcyclopentyl)oxycarbonylamino]-(4-methylpentanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid?
(2S)-2-[[(2-benzylcyclopentyl)oxycarbonylamino]-(4-methylpentanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid has a molecular weight of 487.60 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2-benzylcyclopentyl)oxycarbonylamino]-(4-methylpentanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid is sourced from PubChem (CID 175380130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).