(2S,5S,7S,8S)-5-benzyl-7-hydroxy-4-oxo-9-phenyl-8-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid

C33H39NO6 — CID 70063372

IUPAC(2S,5S,7S,8S)-5-benzyl-7-hydroxy-4-oxo-9-phenyl-8-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid
SMILESCC(C)C(CC(=O)[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C33H39NO6/c1-23(2)28(32(37)38)21-30(35)27(18-24-12-6-3-7-13-24)20-31(36)29(19-25-14-8-4-9-15-25)34-33(39)40-22-26-16-10-5-11-17-26/h3-17,23,27-29,31,36H,18-22H2,1-2H3,(H,34,39)(H,37,38)/t27-,28?,29-,31-/m0/s1
InChIKeyZIHSZXFXUZVFFJ-RULRYLRPSA-N
MW545.68 g/mol
LogP5.45
Rot. Bonds15

About (2S,5S,7S,8S)-5-benzyl-7-hydroxy-4-oxo-9-phenyl-8-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid

(2S,5S,7S,8S)-5-benzyl-7-hydroxy-4-oxo-9-phenyl-8-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid (PubChem CID 70063372) has the molecular formula C33H39NO6 and a molecular weight of 545.68 g/mol. Its IUPAC name is (2S,5S,7S,8S)-5-benzyl-7-hydroxy-4-oxo-9-phenyl-8-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid.

Molecular Properties

Compound Name(2S,5S,7S,8S)-5-benzyl-7-hydroxy-4-oxo-9-phenyl-8-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid
PubChem CID70063372
Molecular FormulaC33H39NO6
Molecular Weight545.68 g/mol
Exact Mass545.28
IUPAC Name(2S,5S,7S,8S)-5-benzyl-7-hydroxy-4-oxo-9-phenyl-8-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid
SMILESCC(C)C(CC(=O)[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C33H39NO6/c1-23(2)28(32(37)38)21-30(35)27(18-24-12-6-3-7-13-24)20-31(36)29(19-25-14-8-4-9-15-25)34-33(39)40-22-26-16-10-5-11-17-26/h3-17,23,27-29,31,36H,18-22H2,1-2H3,(H,34,39)(H,37,38)/t27-,28?,29-,31-/m0/s1
InChIKeyZIHSZXFXUZVFFJ-RULRYLRPSA-N
XLogP5.45
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,5S,7S,8S)-5-benzyl-7-hydroxy-4-oxo-9-phenyl-8-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
benzyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11764867
methyl (2S)-2-[[2-[[2-benzyl-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 20842115
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
tert-butyl N-[(2S,3S,5R)-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70048025
benzyl N-[(2S)-1-[[(2S,3S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-1-phenyloctan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 5480850
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
benzyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 10087705
benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-6-phenyl-1-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate
CID 86726194

Frequently Asked Questions

What is the IUPAC name of (2S,5S,7S,8S)-5-benzyl-7-hydroxy-4-oxo-9-phenyl-8-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid?
The IUPAC name of (2S,5S,7S,8S)-5-benzyl-7-hydroxy-4-oxo-9-phenyl-8-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid (CID 70063372) is (2S,5S,7S,8S)-5-benzyl-7-hydroxy-4-oxo-9-phenyl-8-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid.
What is the SMILES notation for (2S,5S,7S,8S)-5-benzyl-7-hydroxy-4-oxo-9-phenyl-8-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid?
The canonical SMILES for (2S,5S,7S,8S)-5-benzyl-7-hydroxy-4-oxo-9-phenyl-8-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid is CC(C)C(CC(=O)[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S,5S,7S,8S)-5-benzyl-7-hydroxy-4-oxo-9-phenyl-8-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid?
The InChIKey is ZIHSZXFXUZVFFJ-RULRYLRPSA-N. The full InChI is InChI=1S/C33H39NO6/c1-23(2)28(32(37)38)21-30(35)27(18-24-12-6-3-7-13-24)20-31(36)29(19-25-14-8-4-9-15-25)34-33(39)40-22-26-16-10-5-11-17-26/h3-17,23,27-29,31,36H,18-22H2,1-2H3,(H,34,39)(H,37,38)/t27-,28?,29-,31-/m0/s1.
What are the key properties of (2S,5S,7S,8S)-5-benzyl-7-hydroxy-4-oxo-9-phenyl-8-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid?
(2S,5S,7S,8S)-5-benzyl-7-hydroxy-4-oxo-9-phenyl-8-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid has a molecular weight of 545.68 g/mol, XLogP of 5.45, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,7S,8S)-5-benzyl-7-hydroxy-4-oxo-9-phenyl-8-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid is sourced from PubChem (CID 70063372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).