benzyl N-[1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-[(2S)-2,4-diamino-4-oxobutanoyl]carbamate

C28H37N5O6 — CID 57139440

IUPACbenzyl N-[1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-[(2S)-2,4-diamino-4-oxobutanoyl]carbamate
SMILESC[C@]1(C(C(O)CCc2ccccc2)N(C(=O)OCc2ccccc2)C(=O)[C@@H](N)CC(N)=O)CCCN1C(N)=O
InChIInChI=1S/C28H37N5O6/c1-28(15-8-16-32(28)26(31)37)24(22(34)14-13-19-9-4-2-5-10-19)33(25(36)21(29)17-23(30)35)27(38)39-18-20-11-6-3-7-12-20/h2-7,9-12,21-22,24,34H,8,13-18,29H2,1H3,(H2,30,35)(H2,31,37)/t21-,22?,24?,28+/m0/s1
InChIKeyMKGKZTRYTYDILG-VYAINFJSSA-N
MW539.63 g/mol
LogP1.65
Rot. Bonds11

About benzyl N-[1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-[(2S)-2,4-diamino-4-oxobutanoyl]carbamate

benzyl N-[1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-[(2S)-2,4-diamino-4-oxobutanoyl]carbamate (PubChem CID 57139440) has the molecular formula C28H37N5O6 and a molecular weight of 539.63 g/mol. Its IUPAC name is benzyl N-[1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-[(2S)-2,4-diamino-4-oxobutanoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-[(2S)-2,4-diamino-4-oxobutanoyl]carbamate
PubChem CID57139440
Molecular FormulaC28H37N5O6
Molecular Weight539.63 g/mol
Exact Mass539.27
IUPAC Namebenzyl N-[1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-[(2S)-2,4-diamino-4-oxobutanoyl]carbamate
SMILESC[C@]1(C(C(O)CCc2ccccc2)N(C(=O)OCc2ccccc2)C(=O)[C@@H](N)CC(N)=O)CCCN1C(N)=O
InChIInChI=1S/C28H37N5O6/c1-28(15-8-16-32(28)26(31)37)24(22(34)14-13-19-9-4-2-5-10-19)33(25(36)21(29)17-23(30)35)27(38)39-18-20-11-6-3-7-12-20/h2-7,9-12,21-22,24,34H,8,13-18,29H2,1H3,(H2,30,35)(H2,31,37)/t21-,22?,24?,28+/m0/s1
InChIKeyMKGKZTRYTYDILG-VYAINFJSSA-N
XLogP1.65
TPSA182.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-amino-N-[(2R)-1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide
CID 57214305
benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate
CID 102173872
benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 23316670
benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 86625219
(2S)-2-amino-N-[(2R)-2-hydroxy-1-[[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide
CID 57312011
benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate
CID 10922133
benzyl (2R)-4-amino-2-hydroxy-4-oxobutanoate
CID 11770072
(2S)-2-amino-1-(3,3-dimethylpiperidin-1-yl)-4-phenylbutan-1-one
CID 104984439
benzyl N-(2-amino-3,3-dimethylbutanoyl)-N-[(1S)-1-phenylethyl]carbamate
CID 57133848
(2S)-2-amino-N-[(1R,2S)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-N-(quinoline-2-carbonyl)butanediamide
CID 57191256
(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]-3-chloropropanoic acid
CID 70558855
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-[(2S)-2,4-diamino-4-oxobutanoyl]carbamate?
The IUPAC name of benzyl N-[1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-[(2S)-2,4-diamino-4-oxobutanoyl]carbamate (CID 57139440) is benzyl N-[1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-[(2S)-2,4-diamino-4-oxobutanoyl]carbamate.
What is the SMILES notation for benzyl N-[1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-[(2S)-2,4-diamino-4-oxobutanoyl]carbamate?
The canonical SMILES for benzyl N-[1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-[(2S)-2,4-diamino-4-oxobutanoyl]carbamate is C[C@]1(C(C(O)CCc2ccccc2)N(C(=O)OCc2ccccc2)C(=O)[C@@H](N)CC(N)=O)CCCN1C(N)=O.
What is the InChIKey of benzyl N-[1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-[(2S)-2,4-diamino-4-oxobutanoyl]carbamate?
The InChIKey is MKGKZTRYTYDILG-VYAINFJSSA-N. The full InChI is InChI=1S/C28H37N5O6/c1-28(15-8-16-32(28)26(31)37)24(22(34)14-13-19-9-4-2-5-10-19)33(25(36)21(29)17-23(30)35)27(38)39-18-20-11-6-3-7-12-20/h2-7,9-12,21-22,24,34H,8,13-18,29H2,1H3,(H2,30,35)(H2,31,37)/t21-,22?,24?,28+/m0/s1.
What are the key properties of benzyl N-[1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-[(2S)-2,4-diamino-4-oxobutanoyl]carbamate?
benzyl N-[1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-[(2S)-2,4-diamino-4-oxobutanoyl]carbamate has a molecular weight of 539.63 g/mol, XLogP of 1.65, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-[(2S)-2,4-diamino-4-oxobutanoyl]carbamate is sourced from PubChem (CID 57139440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).