(2R,3S)-3-[[(2S)-2-(3-benzyl-2-oxopyrrolidin-1-yl)hexanoyl]amino]-4-cyclohexyl-2-hydroxy-5-methylhexanoic acid

C30H46N2O5 — CID 67874113

IUPAC(2R,3S)-3-[[(2S)-2-(3-benzyl-2-oxopyrrolidin-1-yl)hexanoyl]amino]-4-cyclohexyl-2-hydroxy-5-methylhexanoic acid
SMILESCCCC[C@@H](C(=O)N[C@@H](C(C(C)C)C1CCCCC1)[C@@H](O)C(=O)O)N1CCC(Cc2ccccc2)C1=O
InChIInChI=1S/C30H46N2O5/c1-4-5-16-24(32-18-17-23(29(32)35)19-21-12-8-6-9-13-21)28(34)31-26(27(33)30(36)37)25(20(2)3)22-14-10-7-11-15-22/h6,8-9,12-13,20,22-27,33H,4-5,7,10-11,14-19H2,1-3H3,(H,31,34)(H,36,37)/t23?,24-,25?,26-,27+/m0/s1
InChIKeyWWFLPVLJYCUBFP-BTYOMWCNSA-N
MW514.71 g/mol
LogP4.42
Rot. Bonds13

About (2R,3S)-3-[[(2S)-2-(3-benzyl-2-oxopyrrolidin-1-yl)hexanoyl]amino]-4-cyclohexyl-2-hydroxy-5-methylhexanoic acid

(2R,3S)-3-[[(2S)-2-(3-benzyl-2-oxopyrrolidin-1-yl)hexanoyl]amino]-4-cyclohexyl-2-hydroxy-5-methylhexanoic acid (PubChem CID 67874113) has the molecular formula C30H46N2O5 and a molecular weight of 514.71 g/mol. Its IUPAC name is (2R,3S)-3-[[(2S)-2-(3-benzyl-2-oxopyrrolidin-1-yl)hexanoyl]amino]-4-cyclohexyl-2-hydroxy-5-methylhexanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-[[(2S)-2-(3-benzyl-2-oxopyrrolidin-1-yl)hexanoyl]amino]-4-cyclohexyl-2-hydroxy-5-methylhexanoic acid
PubChem CID67874113
Molecular FormulaC30H46N2O5
Molecular Weight514.71 g/mol
Exact Mass514.34
IUPAC Name(2R,3S)-3-[[(2S)-2-(3-benzyl-2-oxopyrrolidin-1-yl)hexanoyl]amino]-4-cyclohexyl-2-hydroxy-5-methylhexanoic acid
SMILESCCCC[C@@H](C(=O)N[C@@H](C(C(C)C)C1CCCCC1)[C@@H](O)C(=O)O)N1CCC(Cc2ccccc2)C1=O
InChIInChI=1S/C30H46N2O5/c1-4-5-16-24(32-18-17-23(29(32)35)19-21-12-8-6-9-13-21)28(34)31-26(27(33)30(36)37)25(20(2)3)22-14-10-7-11-15-22/h6,8-9,12-13,20,22-27,33H,4-5,7,10-11,14-19H2,1-3H3,(H,31,34)(H,36,37)/t23?,24-,25?,26-,27+/m0/s1
InChIKeyWWFLPVLJYCUBFP-BTYOMWCNSA-N
XLogP4.42
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.71
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R,3S)-3-[[(2S)-2-(3-benzyl-2-oxopyrrolidin-1-yl)hexanoyl]amino]-4-cyclohexyl-2-hydroxy-5-methylhexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-cyclohexyl-2-hydroxy-3-[2-[[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoylamino]butanoic acid
CID 19906577
(2S,4S,5S)-5-[[(2S)-2-[(3S)-3-benzyl-4-(4-methylpiperazine-1-carbonyl)-2-oxopiperazin-1-yl]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide
CID 6320650
(2S)-2-[2-(4-benzylpiperidin-1-yl)propanoylamino]hexanoic acid
CID 120614792
(3S)-3-benzyl-1-cyclohexylpyrrolidin-2-one
CID 129365070
(3S)-3-[(3-chlorophenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 59741173
(2S)-2-amino-N-[(1R)-1-cyclohexylethyl]-4-phenylbutanamide
CID 104984652
2-amino-N-(1-cyclohexylethyl)-4-phenylbutanamide
CID 114928101
2-amino-N-[(1R)-1-cycloheptylethyl]-3-phenylpropanamide
CID 81389396
N-cyclopentyl-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 42909311
(2R)-2-amino-N-[(1S)-1-cyclohexylethyl]-3-phenylpropanamide
CID 81386066
ethyl (3S)-3-benzyl-2-oxoazepane-1-carboxylate
CID 91438276
3-benzyl-1-(3-phenylbut-1-en-2-yl)pyrrolidin-2-one
CID 151872014

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[(2S)-2-(3-benzyl-2-oxopyrrolidin-1-yl)hexanoyl]amino]-4-cyclohexyl-2-hydroxy-5-methylhexanoic acid?
The IUPAC name of (2R,3S)-3-[[(2S)-2-(3-benzyl-2-oxopyrrolidin-1-yl)hexanoyl]amino]-4-cyclohexyl-2-hydroxy-5-methylhexanoic acid (CID 67874113) is (2R,3S)-3-[[(2S)-2-(3-benzyl-2-oxopyrrolidin-1-yl)hexanoyl]amino]-4-cyclohexyl-2-hydroxy-5-methylhexanoic acid.
What is the SMILES notation for (2R,3S)-3-[[(2S)-2-(3-benzyl-2-oxopyrrolidin-1-yl)hexanoyl]amino]-4-cyclohexyl-2-hydroxy-5-methylhexanoic acid?
The canonical SMILES for (2R,3S)-3-[[(2S)-2-(3-benzyl-2-oxopyrrolidin-1-yl)hexanoyl]amino]-4-cyclohexyl-2-hydroxy-5-methylhexanoic acid is CCCC[C@@H](C(=O)N[C@@H](C(C(C)C)C1CCCCC1)[C@@H](O)C(=O)O)N1CCC(Cc2ccccc2)C1=O.
What is the InChIKey of (2R,3S)-3-[[(2S)-2-(3-benzyl-2-oxopyrrolidin-1-yl)hexanoyl]amino]-4-cyclohexyl-2-hydroxy-5-methylhexanoic acid?
The InChIKey is WWFLPVLJYCUBFP-BTYOMWCNSA-N. The full InChI is InChI=1S/C30H46N2O5/c1-4-5-16-24(32-18-17-23(29(32)35)19-21-12-8-6-9-13-21)28(34)31-26(27(33)30(36)37)25(20(2)3)22-14-10-7-11-15-22/h6,8-9,12-13,20,22-27,33H,4-5,7,10-11,14-19H2,1-3H3,(H,31,34)(H,36,37)/t23?,24-,25?,26-,27+/m0/s1.
What are the key properties of (2R,3S)-3-[[(2S)-2-(3-benzyl-2-oxopyrrolidin-1-yl)hexanoyl]amino]-4-cyclohexyl-2-hydroxy-5-methylhexanoic acid?
(2R,3S)-3-[[(2S)-2-(3-benzyl-2-oxopyrrolidin-1-yl)hexanoyl]amino]-4-cyclohexyl-2-hydroxy-5-methylhexanoic acid has a molecular weight of 514.71 g/mol, XLogP of 4.42, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[(2S)-2-(3-benzyl-2-oxopyrrolidin-1-yl)hexanoyl]amino]-4-cyclohexyl-2-hydroxy-5-methylhexanoic acid is sourced from PubChem (CID 67874113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).