(2R,4S,5S)-4,5-dihydroxy-2-methoxy-3-oxo-N-[2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]-6-(phenylmethoxyamino)hexanamide

C33H39N3O7 — CID 90743062

IUPAC(2R,4S,5S)-4,5-dihydroxy-2-methoxy-3-oxo-N-[2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]-6-(phenylmethoxyamino)hexanamide
SMILESCO[C@@H](C(=O)NC1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O)C(=O)[C@@H](O)[C@@H](O)CNOCc1ccccc1
InChIInChI=1S/C33H39N3O7/c1-42-31(30(39)29(38)28(37)20-34-43-22-24-10-4-2-5-11-24)32(40)35-27-14-8-9-19-36(33(27)41)21-23-15-17-26(18-16-23)25-12-6-3-7-13-25/h2-7,10-13,15-18,27-29,31,34,37-38H,8-9,14,19-22H2,1H3,(H,35,40)/t27?,28-,29-,31+/m0/s1
InChIKeyZXMORXPVSDMPQU-LKBHKVAASA-N
MW589.69 g/mol
LogP2.38
Rot. Bonds14

About (2R,4S,5S)-4,5-dihydroxy-2-methoxy-3-oxo-N-[2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]-6-(phenylmethoxyamino)hexanamide

(2R,4S,5S)-4,5-dihydroxy-2-methoxy-3-oxo-N-[2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]-6-(phenylmethoxyamino)hexanamide (PubChem CID 90743062) has the molecular formula C33H39N3O7 and a molecular weight of 589.69 g/mol. Its IUPAC name is (2R,4S,5S)-4,5-dihydroxy-2-methoxy-3-oxo-N-[2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]-6-(phenylmethoxyamino)hexanamide.

Molecular Properties

Compound Name(2R,4S,5S)-4,5-dihydroxy-2-methoxy-3-oxo-N-[2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]-6-(phenylmethoxyamino)hexanamide
PubChem CID90743062
Molecular FormulaC33H39N3O7
Molecular Weight589.69 g/mol
Exact Mass589.28
IUPAC Name(2R,4S,5S)-4,5-dihydroxy-2-methoxy-3-oxo-N-[2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]-6-(phenylmethoxyamino)hexanamide
SMILESCO[C@@H](C(=O)NC1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O)C(=O)[C@@H](O)[C@@H](O)CNOCc1ccccc1
InChIInChI=1S/C33H39N3O7/c1-42-31(30(39)29(38)28(37)20-34-43-22-24-10-4-2-5-11-24)32(40)35-27-14-8-9-19-36(33(27)41)21-23-15-17-26(18-16-23)25-12-6-3-7-13-25/h2-7,10-13,15-18,27-29,31,34,37-38H,8-9,14,19-22H2,1H3,(H,35,40)/t27?,28-,29-,31+/m0/s1
InChIKeyZXMORXPVSDMPQU-LKBHKVAASA-N
XLogP2.38
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.69
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-4,5-dihydroxy-2-methoxy-3-oxo-N-[2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]-6-(phenylmethoxyamino)hexanamide?
The IUPAC name of (2R,4S,5S)-4,5-dihydroxy-2-methoxy-3-oxo-N-[2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]-6-(phenylmethoxyamino)hexanamide (CID 90743062) is (2R,4S,5S)-4,5-dihydroxy-2-methoxy-3-oxo-N-[2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]-6-(phenylmethoxyamino)hexanamide.
What is the SMILES notation for (2R,4S,5S)-4,5-dihydroxy-2-methoxy-3-oxo-N-[2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]-6-(phenylmethoxyamino)hexanamide?
The canonical SMILES for (2R,4S,5S)-4,5-dihydroxy-2-methoxy-3-oxo-N-[2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]-6-(phenylmethoxyamino)hexanamide is CO[C@@H](C(=O)NC1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O)C(=O)[C@@H](O)[C@@H](O)CNOCc1ccccc1.
What is the InChIKey of (2R,4S,5S)-4,5-dihydroxy-2-methoxy-3-oxo-N-[2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]-6-(phenylmethoxyamino)hexanamide?
The InChIKey is ZXMORXPVSDMPQU-LKBHKVAASA-N. The full InChI is InChI=1S/C33H39N3O7/c1-42-31(30(39)29(38)28(37)20-34-43-22-24-10-4-2-5-11-24)32(40)35-27-14-8-9-19-36(33(27)41)21-23-15-17-26(18-16-23)25-12-6-3-7-13-25/h2-7,10-13,15-18,27-29,31,34,37-38H,8-9,14,19-22H2,1H3,(H,35,40)/t27?,28-,29-,31+/m0/s1.
What are the key properties of (2R,4S,5S)-4,5-dihydroxy-2-methoxy-3-oxo-N-[2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]-6-(phenylmethoxyamino)hexanamide?
(2R,4S,5S)-4,5-dihydroxy-2-methoxy-3-oxo-N-[2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]-6-(phenylmethoxyamino)hexanamide has a molecular weight of 589.69 g/mol, XLogP of 2.38, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-4,5-dihydroxy-2-methoxy-3-oxo-N-[2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]-6-(phenylmethoxyamino)hexanamide is sourced from PubChem (CID 90743062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).