(3S)-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)-4-[[(1R)-1-[(2,2,5,5-tetramethylcyclopentanecarbonyl)amino]propyl]amino]butanoic acid

C32H43N3O6 — CID 54506989

IUPAC(3S)-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)-4-[[(1R)-1-[(2,2,5,5-tetramethylcyclopentanecarbonyl)amino]propyl]amino]butanoic acid
SMILESCCC(NC(=O)C1C(C)(C)CCC1(C)C)NC(=O)[C@@](CC(=O)O)(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H43N3O6/c1-6-24(33-27(38)26-30(2,3)17-18-31(26,4)5)34-28(39)32(20-25(36)37,19-22-13-9-7-10-14-22)35-29(40)41-21-23-15-11-8-12-16-23/h7-16,24,26H,6,17-21H2,1-5H3,(H,33,38)(H,34,39)(H,35,40)(H,36,37)/t24?,32-/m0/s1
InChIKeyYGKNOJWIBSHIES-TWAVRPEISA-N
MW565.71 g/mol
LogP4.80
Rot. Bonds12

About (3S)-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)-4-[[(1R)-1-[(2,2,5,5-tetramethylcyclopentanecarbonyl)amino]propyl]amino]butanoic acid

(3S)-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)-4-[[(1R)-1-[(2,2,5,5-tetramethylcyclopentanecarbonyl)amino]propyl]amino]butanoic acid (PubChem CID 54506989) has the molecular formula C32H43N3O6 and a molecular weight of 565.71 g/mol. Its IUPAC name is (3S)-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)-4-[[(1R)-1-[(2,2,5,5-tetramethylcyclopentanecarbonyl)amino]propyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)-4-[[(1R)-1-[(2,2,5,5-tetramethylcyclopentanecarbonyl)amino]propyl]amino]butanoic acid
PubChem CID54506989
Molecular FormulaC32H43N3O6
Molecular Weight565.71 g/mol
Exact Mass565.32
IUPAC Name(3S)-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)-4-[[(1R)-1-[(2,2,5,5-tetramethylcyclopentanecarbonyl)amino]propyl]amino]butanoic acid
SMILESCCC(NC(=O)C1C(C)(C)CCC1(C)C)NC(=O)[C@@](CC(=O)O)(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H43N3O6/c1-6-24(33-27(38)26-30(2,3)17-18-31(26,4)5)34-28(39)32(20-25(36)37,19-22-13-9-7-10-14-22)35-29(40)41-21-23-15-11-8-12-16-23/h7-16,24,26H,6,17-21H2,1-5H3,(H,33,38)(H,34,39)(H,35,40)(H,36,37)/t24?,32-/m0/s1
InChIKeyYGKNOJWIBSHIES-TWAVRPEISA-N
XLogP4.80
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.71
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S)-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)-4-[[(1R)-1-[(2,2,5,5-tetramethylcyclopentanecarbonyl)amino]propyl]amino]butanoic acid with MolForge

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Related Compounds

benzyl N-[(2R)-2-benzyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 10361691
(3S)-4-[2-amino-3-[(2S)-2-benzyl-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-oxopropanoyl]oxy-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 57208633
(6R)-2-amino-6-benzyl-5-oxo-6-(phenylmethoxycarbonylamino)octanedioic acid
CID 70184158
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
benzyl N-[1-(2,2-dimethylcyclopropyl)ethyl]carbamate
CID 130791608
(3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 146168448
methyl (2R)-2-benzyl-4-cyclohexyl-2-(phenylmethoxycarbonylamino)butanoate
CID 46180296
(3R)-4-hydroxy-3-methyl-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 118276566
benzyl N-(1,1-dimethoxybutan-2-yl)carbamate
CID 131091159
(3S)-3,5-dimethyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 54094941
methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 18648848
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)-4-[[(1R)-1-[(2,2,5,5-tetramethylcyclopentanecarbonyl)amino]propyl]amino]butanoic acid?
The IUPAC name of (3S)-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)-4-[[(1R)-1-[(2,2,5,5-tetramethylcyclopentanecarbonyl)amino]propyl]amino]butanoic acid (CID 54506989) is (3S)-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)-4-[[(1R)-1-[(2,2,5,5-tetramethylcyclopentanecarbonyl)amino]propyl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)-4-[[(1R)-1-[(2,2,5,5-tetramethylcyclopentanecarbonyl)amino]propyl]amino]butanoic acid?
The canonical SMILES for (3S)-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)-4-[[(1R)-1-[(2,2,5,5-tetramethylcyclopentanecarbonyl)amino]propyl]amino]butanoic acid is CCC(NC(=O)C1C(C)(C)CCC1(C)C)NC(=O)[C@@](CC(=O)O)(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of (3S)-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)-4-[[(1R)-1-[(2,2,5,5-tetramethylcyclopentanecarbonyl)amino]propyl]amino]butanoic acid?
The InChIKey is YGKNOJWIBSHIES-TWAVRPEISA-N. The full InChI is InChI=1S/C32H43N3O6/c1-6-24(33-27(38)26-30(2,3)17-18-31(26,4)5)34-28(39)32(20-25(36)37,19-22-13-9-7-10-14-22)35-29(40)41-21-23-15-11-8-12-16-23/h7-16,24,26H,6,17-21H2,1-5H3,(H,33,38)(H,34,39)(H,35,40)(H,36,37)/t24?,32-/m0/s1.
What are the key properties of (3S)-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)-4-[[(1R)-1-[(2,2,5,5-tetramethylcyclopentanecarbonyl)amino]propyl]amino]butanoic acid?
(3S)-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)-4-[[(1R)-1-[(2,2,5,5-tetramethylcyclopentanecarbonyl)amino]propyl]amino]butanoic acid has a molecular weight of 565.71 g/mol, XLogP of 4.80, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)-4-[[(1R)-1-[(2,2,5,5-tetramethylcyclopentanecarbonyl)amino]propyl]amino]butanoic acid is sourced from PubChem (CID 54506989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).