(2S,3S)-N-benzyl-2-[[(2R,3S)-2-[(2-benzyl-3-phenylpropanoyl)amino]-3-hydroxy-4-phenylbutanoyl]amino]-3-methylpentanamide

C39H45N3O4 — CID 54220692

IUPAC(2S,3S)-N-benzyl-2-[[(2R,3S)-2-[(2-benzyl-3-phenylpropanoyl)amino]-3-hydroxy-4-phenylbutanoyl]amino]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)C(Cc1ccccc1)Cc1ccccc1)[C@@H](O)Cc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C39H45N3O4/c1-3-28(2)35(38(45)40-27-32-22-14-7-15-23-32)41-39(46)36(34(43)26-31-20-12-6-13-21-31)42-37(44)33(24-29-16-8-4-9-17-29)25-30-18-10-5-11-19-30/h4-23,28,33-36,43H,3,24-27H2,1-2H3,(H,40,45)(H,41,46)(H,42,44)/t28-,34-,35-,36+/m0/s1
InChIKeyQCJMXNHHHSMRKK-RYFZLZGMSA-N
MW619.81 g/mol
LogP5.02
Rot. Bonds16

About (2S,3S)-N-benzyl-2-[[(2R,3S)-2-[(2-benzyl-3-phenylpropanoyl)amino]-3-hydroxy-4-phenylbutanoyl]amino]-3-methylpentanamide

(2S,3S)-N-benzyl-2-[[(2R,3S)-2-[(2-benzyl-3-phenylpropanoyl)amino]-3-hydroxy-4-phenylbutanoyl]amino]-3-methylpentanamide (PubChem CID 54220692) has the molecular formula C39H45N3O4 and a molecular weight of 619.81 g/mol. Its IUPAC name is (2S,3S)-N-benzyl-2-[[(2R,3S)-2-[(2-benzyl-3-phenylpropanoyl)amino]-3-hydroxy-4-phenylbutanoyl]amino]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-N-benzyl-2-[[(2R,3S)-2-[(2-benzyl-3-phenylpropanoyl)amino]-3-hydroxy-4-phenylbutanoyl]amino]-3-methylpentanamide
PubChem CID54220692
Molecular FormulaC39H45N3O4
Molecular Weight619.81 g/mol
Exact Mass619.34
IUPAC Name(2S,3S)-N-benzyl-2-[[(2R,3S)-2-[(2-benzyl-3-phenylpropanoyl)amino]-3-hydroxy-4-phenylbutanoyl]amino]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)C(Cc1ccccc1)Cc1ccccc1)[C@@H](O)Cc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C39H45N3O4/c1-3-28(2)35(38(45)40-27-32-22-14-7-15-23-32)41-39(46)36(34(43)26-31-20-12-6-13-21-31)42-37(44)33(24-29-16-8-4-9-17-29)25-30-18-10-5-11-19-30/h4-23,28,33-36,43H,3,24-27H2,1-2H3,(H,40,45)(H,41,46)(H,42,44)/t28-,34-,35-,36+/m0/s1
InChIKeyQCJMXNHHHSMRKK-RYFZLZGMSA-N
XLogP5.02
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.81
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-N-benzyl-2-[[(2R,3S)-2-[(2-benzyl-3-phenylpropanoyl)amino]-3-hydroxy-4-phenylbutanoyl]amino]-3-methylpentanamide with MolForge

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Related Compounds

2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 23276902
2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 91976188
2-(benzylcarbamoylamino)-N-(furan-2-ylmethyl)-3-methylpentanamide
CID 42703820
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 51143908
(2S)-2-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-benzyl-3-methylpentanamide;hydrochloride
CID 67641463
benzyl N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611849
cis-(1R,2S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide
CID 40965510
(2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 126689505
(2S,3R)-2-acetamido-N-[(2S,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide
CID 25096867
tert-butyl N-[(2S,3S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 46206393
N-[1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-(naphthalen-1-ylmethoxy)-2-propan-2-yl-5-(propan-2-ylamino)hexanamide
CID 25032398
(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide
CID 50897026

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-benzyl-2-[[(2R,3S)-2-[(2-benzyl-3-phenylpropanoyl)amino]-3-hydroxy-4-phenylbutanoyl]amino]-3-methylpentanamide?
The IUPAC name of (2S,3S)-N-benzyl-2-[[(2R,3S)-2-[(2-benzyl-3-phenylpropanoyl)amino]-3-hydroxy-4-phenylbutanoyl]amino]-3-methylpentanamide (CID 54220692) is (2S,3S)-N-benzyl-2-[[(2R,3S)-2-[(2-benzyl-3-phenylpropanoyl)amino]-3-hydroxy-4-phenylbutanoyl]amino]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-N-benzyl-2-[[(2R,3S)-2-[(2-benzyl-3-phenylpropanoyl)amino]-3-hydroxy-4-phenylbutanoyl]amino]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-N-benzyl-2-[[(2R,3S)-2-[(2-benzyl-3-phenylpropanoyl)amino]-3-hydroxy-4-phenylbutanoyl]amino]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)C(Cc1ccccc1)Cc1ccccc1)[C@@H](O)Cc1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of (2S,3S)-N-benzyl-2-[[(2R,3S)-2-[(2-benzyl-3-phenylpropanoyl)amino]-3-hydroxy-4-phenylbutanoyl]amino]-3-methylpentanamide?
The InChIKey is QCJMXNHHHSMRKK-RYFZLZGMSA-N. The full InChI is InChI=1S/C39H45N3O4/c1-3-28(2)35(38(45)40-27-32-22-14-7-15-23-32)41-39(46)36(34(43)26-31-20-12-6-13-21-31)42-37(44)33(24-29-16-8-4-9-17-29)25-30-18-10-5-11-19-30/h4-23,28,33-36,43H,3,24-27H2,1-2H3,(H,40,45)(H,41,46)(H,42,44)/t28-,34-,35-,36+/m0/s1.
What are the key properties of (2S,3S)-N-benzyl-2-[[(2R,3S)-2-[(2-benzyl-3-phenylpropanoyl)amino]-3-hydroxy-4-phenylbutanoyl]amino]-3-methylpentanamide?
(2S,3S)-N-benzyl-2-[[(2R,3S)-2-[(2-benzyl-3-phenylpropanoyl)amino]-3-hydroxy-4-phenylbutanoyl]amino]-3-methylpentanamide has a molecular weight of 619.81 g/mol, XLogP of 5.02, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-benzyl-2-[[(2R,3S)-2-[(2-benzyl-3-phenylpropanoyl)amino]-3-hydroxy-4-phenylbutanoyl]amino]-3-methylpentanamide is sourced from PubChem (CID 54220692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).