benzyl N-[3-hydroxy-4-[(2S)-2-[[(2S)-2-methylbutyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamate

C28H37N3O5 — CID 70074144

IUPACbenzyl N-[3-hydroxy-4-[(2S)-2-[[(2S)-2-methylbutyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESCC[C@H](C)CNC(=O)[C@@H]1CCCN1C(=O)C(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H37N3O5/c1-3-20(2)18-29-26(33)24-15-10-16-31(24)27(34)25(32)23(17-21-11-6-4-7-12-21)30-28(35)36-19-22-13-8-5-9-14-22/h4-9,11-14,20,23-25,32H,3,10,15-19H2,1-2H3,(H,29,33)(H,30,35)/t20-,23?,24-,25?/m0/s1
InChIKeyCHPHXSMYMYSMNS-XCRJDOPJSA-N
MW495.62 g/mol
LogP3.04
Rot. Bonds11

About benzyl N-[3-hydroxy-4-[(2S)-2-[[(2S)-2-methylbutyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamate

benzyl N-[3-hydroxy-4-[(2S)-2-[[(2S)-2-methylbutyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 70074144) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is benzyl N-[3-hydroxy-4-[(2S)-2-[[(2S)-2-methylbutyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-hydroxy-4-[(2S)-2-[[(2S)-2-methylbutyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID70074144
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Namebenzyl N-[3-hydroxy-4-[(2S)-2-[[(2S)-2-methylbutyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESCC[C@H](C)CNC(=O)[C@@H]1CCCN1C(=O)C(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H37N3O5/c1-3-20(2)18-29-26(33)24-15-10-16-31(24)27(34)25(32)23(17-21-11-6-4-7-12-21)30-28(35)36-19-22-13-8-5-9-14-22/h4-9,11-14,20,23-25,32H,3,10,15-19H2,1-2H3,(H,29,33)(H,30,35)/t20-,23?,24-,25?/m0/s1
InChIKeyCHPHXSMYMYSMNS-XCRJDOPJSA-N
XLogP3.04
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl N-[3-hydroxy-4-[(2S)-2-[[(2S)-2-methylbutyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[4-amino-1-[[4-[2-(butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 20978798
methyl (2S)-2-[[(2S,3S)-2-[[1-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 56671664
benzyl N-[(2R)-1-[[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11803129
benzyl N-[(3S)-3-amino-4-[[3-hydroxy-4-[(2S)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]carbamate
CID 70074878
(2S)-3-phenyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 53249330
(2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 6992428
benzyl N-[(2R)-4-amino-1-[[(2R,3R)-4-[2-(tert-butylcarbamoyl)azetidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 70050286
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
benzyl N-[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 56845611
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
benzyl N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59188244

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-hydroxy-4-[(2S)-2-[[(2S)-2-methylbutyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[3-hydroxy-4-[(2S)-2-[[(2S)-2-methylbutyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamate (CID 70074144) is benzyl N-[3-hydroxy-4-[(2S)-2-[[(2S)-2-methylbutyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[3-hydroxy-4-[(2S)-2-[[(2S)-2-methylbutyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[3-hydroxy-4-[(2S)-2-[[(2S)-2-methylbutyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamate is CC[C@H](C)CNC(=O)[C@@H]1CCCN1C(=O)C(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-hydroxy-4-[(2S)-2-[[(2S)-2-methylbutyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is CHPHXSMYMYSMNS-XCRJDOPJSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-3-20(2)18-29-26(33)24-15-10-16-31(24)27(34)25(32)23(17-21-11-6-4-7-12-21)30-28(35)36-19-22-13-8-5-9-14-22/h4-9,11-14,20,23-25,32H,3,10,15-19H2,1-2H3,(H,29,33)(H,30,35)/t20-,23?,24-,25?/m0/s1.
What are the key properties of benzyl N-[3-hydroxy-4-[(2S)-2-[[(2S)-2-methylbutyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamate?
benzyl N-[3-hydroxy-4-[(2S)-2-[[(2S)-2-methylbutyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 495.62 g/mol, XLogP of 3.04, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-hydroxy-4-[(2S)-2-[[(2S)-2-methylbutyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 70074144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).