(2S)-2-amino-N-[(1R,2S)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-N-(quinoline-2-carbonyl)butanediamide

C35H45N5O5 — CID 57191256

IUPAC(2S)-2-amino-N-[(1R,2S)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-N-(quinoline-2-carbonyl)butanediamide
SMILESCC(C)(C)N(C(=O)C1CCCCC1)[C@@H]([C@@H](O)CCc1ccccc1)N(C(=O)c1ccc2ccccc2n1)C(=O)[C@@H](N)CC(N)=O
InChIInChI=1S/C35H45N5O5/c1-35(2,3)40(32(43)25-15-8-5-9-16-25)31(29(41)21-18-23-12-6-4-7-13-23)39(33(44)26(36)22-30(37)42)34(45)28-20-19-24-14-10-11-17-27(24)38-28/h4,6-7,10-14,17,19-20,25-26,29,31,41H,5,8-9,15-16,18,21-22,36H2,1-3H3,(H2,37,42)/t26-,29-,31-/m0/s1
InChIKeyZVUCGFCQANPDFR-CRFLUJQRSA-N
MW615.78 g/mol
LogP3.93
Rot. Bonds11

About (2S)-2-amino-N-[(1R,2S)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-N-(quinoline-2-carbonyl)butanediamide

(2S)-2-amino-N-[(1R,2S)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-N-(quinoline-2-carbonyl)butanediamide (PubChem CID 57191256) has the molecular formula C35H45N5O5 and a molecular weight of 615.78 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1R,2S)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-N-(quinoline-2-carbonyl)butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1R,2S)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-N-(quinoline-2-carbonyl)butanediamide
PubChem CID57191256
Molecular FormulaC35H45N5O5
Molecular Weight615.78 g/mol
Exact Mass615.34
IUPAC Name(2S)-2-amino-N-[(1R,2S)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-N-(quinoline-2-carbonyl)butanediamide
SMILESCC(C)(C)N(C(=O)C1CCCCC1)[C@@H]([C@@H](O)CCc1ccccc1)N(C(=O)c1ccc2ccccc2n1)C(=O)[C@@H](N)CC(N)=O
InChIInChI=1S/C35H45N5O5/c1-35(2,3)40(32(43)25-15-8-5-9-16-25)31(29(41)21-18-23-12-6-4-7-13-23)39(33(44)26(36)22-30(37)42)34(45)28-20-19-24-14-10-11-17-27(24)38-28/h4,6-7,10-14,17,19-20,25-26,29,31,41H,5,8-9,15-16,18,21-22,36H2,1-3H3,(H2,37,42)/t26-,29-,31-/m0/s1
InChIKeyZVUCGFCQANPDFR-CRFLUJQRSA-N
XLogP3.93
TPSA159.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.78
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1R,2S)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-N-(quinoline-2-carbonyl)butanediamide?
The IUPAC name of (2S)-2-amino-N-[(1R,2S)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-N-(quinoline-2-carbonyl)butanediamide (CID 57191256) is (2S)-2-amino-N-[(1R,2S)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-N-(quinoline-2-carbonyl)butanediamide.
What is the SMILES notation for (2S)-2-amino-N-[(1R,2S)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-N-(quinoline-2-carbonyl)butanediamide?
The canonical SMILES for (2S)-2-amino-N-[(1R,2S)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-N-(quinoline-2-carbonyl)butanediamide is CC(C)(C)N(C(=O)C1CCCCC1)[C@@H]([C@@H](O)CCc1ccccc1)N(C(=O)c1ccc2ccccc2n1)C(=O)[C@@H](N)CC(N)=O.
What is the InChIKey of (2S)-2-amino-N-[(1R,2S)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-N-(quinoline-2-carbonyl)butanediamide?
The InChIKey is ZVUCGFCQANPDFR-CRFLUJQRSA-N. The full InChI is InChI=1S/C35H45N5O5/c1-35(2,3)40(32(43)25-15-8-5-9-16-25)31(29(41)21-18-23-12-6-4-7-13-23)39(33(44)26(36)22-30(37)42)34(45)28-20-19-24-14-10-11-17-27(24)38-28/h4,6-7,10-14,17,19-20,25-26,29,31,41H,5,8-9,15-16,18,21-22,36H2,1-3H3,(H2,37,42)/t26-,29-,31-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1R,2S)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-N-(quinoline-2-carbonyl)butanediamide?
(2S)-2-amino-N-[(1R,2S)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-N-(quinoline-2-carbonyl)butanediamide has a molecular weight of 615.78 g/mol, XLogP of 3.93, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1R,2S)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-N-(quinoline-2-carbonyl)butanediamide is sourced from PubChem (CID 57191256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).