(2S)-6-[(7-methoxy-7-oxoheptanoyl)-phenylmethoxyamino]-2-[[(4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid

C38H45N3O9 — CID 11331420

IUPAC(2S)-6-[(7-methoxy-7-oxoheptanoyl)-phenylmethoxyamino]-2-[[(4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid
SMILESCOC(=O)CCCCCC(=O)N(CCCC[C@H](NC(=O)[C@@H]1COC(c2ccccc2OCc2ccccc2)=N1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C38H45N3O9/c1-47-35(43)23-10-4-9-22-34(42)41(50-26-29-17-7-3-8-18-29)24-14-13-20-31(38(45)46)39-36(44)32-27-49-37(40-32)30-19-11-12-21-33(30)48-25-28-15-5-2-6-16-28/h2-3,5-8,11-12,15-19,21,31-32H,4,9-10,13-14,20,22-27H2,1H3,(H,39,44)(H,45,46)/t31-,32-/m0/s1
InChIKeyPBOFPWYPYAXIEB-ACHIHNKUSA-N
MW687.79 g/mol
LogP5.23
Rot. Bonds21

About (2S)-6-[(7-methoxy-7-oxoheptanoyl)-phenylmethoxyamino]-2-[[(4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid

(2S)-6-[(7-methoxy-7-oxoheptanoyl)-phenylmethoxyamino]-2-[[(4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid (PubChem CID 11331420) has the molecular formula C38H45N3O9 and a molecular weight of 687.79 g/mol. Its IUPAC name is (2S)-6-[(7-methoxy-7-oxoheptanoyl)-phenylmethoxyamino]-2-[[(4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[(7-methoxy-7-oxoheptanoyl)-phenylmethoxyamino]-2-[[(4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid
PubChem CID11331420
Molecular FormulaC38H45N3O9
Molecular Weight687.79 g/mol
Exact Mass687.32
IUPAC Name(2S)-6-[(7-methoxy-7-oxoheptanoyl)-phenylmethoxyamino]-2-[[(4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid
SMILESCOC(=O)CCCCCC(=O)N(CCCC[C@H](NC(=O)[C@@H]1COC(c2ccccc2OCc2ccccc2)=N1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C38H45N3O9/c1-47-35(43)23-10-4-9-22-34(42)41(50-26-29-17-7-3-8-18-29)24-14-13-20-31(38(45)46)39-36(44)32-27-49-37(40-32)30-19-11-12-21-33(30)48-25-28-15-5-2-6-16-28/h2-3,5-8,11-12,15-19,21,31-32H,4,9-10,13-14,20,22-27H2,1H3,(H,39,44)(H,45,46)/t31-,32-/m0/s1
InChIKeyPBOFPWYPYAXIEB-ACHIHNKUSA-N
XLogP5.23
TPSA153.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.79
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-6-[(7-methoxy-7-oxoheptanoyl)-phenylmethoxyamino]-2-[[(4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid
CID 135516580
3-[11-(dimethylamino)undecanoyl-phenylmethoxyamino]propanoic acid
CID 151814442
(4R)-N-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 11013292
5-[acetyl(phenylmethoxy)amino]-N-[5-[4-cyanobutyl(phenylmethoxy)amino]-5-oxopentyl]-N-phenylmethoxypentanamide
CID 10100838
(2S)-2-acetamido-7-methoxy-7-oxoheptanoic acid
CID 10537484
8-oxo-2-(phenylmethoxycarbonylamino)-8-propan-2-yloxyoctanoic acid
CID 102124375
benzyl (4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 46201142
methyl (E)-6-hydroxy-8-[2-(5-phenylpentoxy)phenyl]oct-7-enoate
CID 23118876
methyl 3-[carbamoyl(phenylmethoxy)amino]propanoate
CID 119089437
(2S)-2-acetamido-7-phenylheptanoic acid
CID 129362724
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
dimethyl 2-(benzylamino)hexanedioate
CID 46910884

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(7-methoxy-7-oxoheptanoyl)-phenylmethoxyamino]-2-[[(4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-[(7-methoxy-7-oxoheptanoyl)-phenylmethoxyamino]-2-[[(4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid (CID 11331420) is (2S)-6-[(7-methoxy-7-oxoheptanoyl)-phenylmethoxyamino]-2-[[(4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-[(7-methoxy-7-oxoheptanoyl)-phenylmethoxyamino]-2-[[(4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-[(7-methoxy-7-oxoheptanoyl)-phenylmethoxyamino]-2-[[(4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid is COC(=O)CCCCCC(=O)N(CCCC[C@H](NC(=O)[C@@H]1COC(c2ccccc2OCc2ccccc2)=N1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-6-[(7-methoxy-7-oxoheptanoyl)-phenylmethoxyamino]-2-[[(4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid?
The InChIKey is PBOFPWYPYAXIEB-ACHIHNKUSA-N. The full InChI is InChI=1S/C38H45N3O9/c1-47-35(43)23-10-4-9-22-34(42)41(50-26-29-17-7-3-8-18-29)24-14-13-20-31(38(45)46)39-36(44)32-27-49-37(40-32)30-19-11-12-21-33(30)48-25-28-15-5-2-6-16-28/h2-3,5-8,11-12,15-19,21,31-32H,4,9-10,13-14,20,22-27H2,1H3,(H,39,44)(H,45,46)/t31-,32-/m0/s1.
What are the key properties of (2S)-6-[(7-methoxy-7-oxoheptanoyl)-phenylmethoxyamino]-2-[[(4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid?
(2S)-6-[(7-methoxy-7-oxoheptanoyl)-phenylmethoxyamino]-2-[[(4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid has a molecular weight of 687.79 g/mol, XLogP of 5.23, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(7-methoxy-7-oxoheptanoyl)-phenylmethoxyamino]-2-[[(4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 11331420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).