2-[(1R)-1-[[(2R)-2,5-diaminopentanoyl]amino]-3-phenylpropyl]-N-(4-methoxyquinolin-2-yl)-1,3-oxazole-4-carboxamide

C28H32N6O4 — CID 54205551

IUPAC2-[(1R)-1-[[(2R)-2,5-diaminopentanoyl]amino]-3-phenylpropyl]-N-(4-methoxyquinolin-2-yl)-1,3-oxazole-4-carboxamide
SMILESCOc1cc(NC(=O)c2coc([C@@H](CCc3ccccc3)NC(=O)[C@H](N)CCCN)n2)nc2ccccc12
InChIInChI=1S/C28H32N6O4/c1-37-24-16-25(31-21-12-6-5-10-19(21)24)34-27(36)23-17-38-28(33-23)22(14-13-18-8-3-2-4-9-18)32-26(35)20(30)11-7-15-29/h2-6,8-10,12,16-17,20,22H,7,11,13-15,29-30H2,1H3,(H,32,35)(H,31,34,36)/t20-,22-/m1/s1
InChIKeyPSFPTCDYJDRLOA-IFMALSPDSA-N
MW516.60 g/mol
LogP3.34
Rot. Bonds12

About 2-[(1R)-1-[[(2R)-2,5-diaminopentanoyl]amino]-3-phenylpropyl]-N-(4-methoxyquinolin-2-yl)-1,3-oxazole-4-carboxamide

2-[(1R)-1-[[(2R)-2,5-diaminopentanoyl]amino]-3-phenylpropyl]-N-(4-methoxyquinolin-2-yl)-1,3-oxazole-4-carboxamide (PubChem CID 54205551) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-[(1R)-1-[[(2R)-2,5-diaminopentanoyl]amino]-3-phenylpropyl]-N-(4-methoxyquinolin-2-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[(1R)-1-[[(2R)-2,5-diaminopentanoyl]amino]-3-phenylpropyl]-N-(4-methoxyquinolin-2-yl)-1,3-oxazole-4-carboxamide
PubChem CID54205551
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC Name2-[(1R)-1-[[(2R)-2,5-diaminopentanoyl]amino]-3-phenylpropyl]-N-(4-methoxyquinolin-2-yl)-1,3-oxazole-4-carboxamide
SMILESCOc1cc(NC(=O)c2coc([C@@H](CCc3ccccc3)NC(=O)[C@H](N)CCCN)n2)nc2ccccc12
InChIInChI=1S/C28H32N6O4/c1-37-24-16-25(31-21-12-6-5-10-19(21)24)34-27(36)23-17-38-28(33-23)22(14-13-18-8-3-2-4-9-18)32-26(35)20(30)11-7-15-29/h2-6,8-10,12,16-17,20,22H,7,11,13-15,29-30H2,1H3,(H,32,35)(H,31,34,36)/t20-,22-/m1/s1
InChIKeyPSFPTCDYJDRLOA-IFMALSPDSA-N
XLogP3.34
TPSA158.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[(2R)-2,5-diaminopentanoyl]amino]-3-phenylpropyl]-N-(4-methoxyquinolin-2-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[(1R)-1-[[(2R)-2,5-diaminopentanoyl]amino]-3-phenylpropyl]-N-(4-methoxyquinolin-2-yl)-1,3-oxazole-4-carboxamide (CID 54205551) is 2-[(1R)-1-[[(2R)-2,5-diaminopentanoyl]amino]-3-phenylpropyl]-N-(4-methoxyquinolin-2-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[(1R)-1-[[(2R)-2,5-diaminopentanoyl]amino]-3-phenylpropyl]-N-(4-methoxyquinolin-2-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[(1R)-1-[[(2R)-2,5-diaminopentanoyl]amino]-3-phenylpropyl]-N-(4-methoxyquinolin-2-yl)-1,3-oxazole-4-carboxamide is COc1cc(NC(=O)c2coc([C@@H](CCc3ccccc3)NC(=O)[C@H](N)CCCN)n2)nc2ccccc12.
What is the InChIKey of 2-[(1R)-1-[[(2R)-2,5-diaminopentanoyl]amino]-3-phenylpropyl]-N-(4-methoxyquinolin-2-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is PSFPTCDYJDRLOA-IFMALSPDSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-37-24-16-25(31-21-12-6-5-10-19(21)24)34-27(36)23-17-38-28(33-23)22(14-13-18-8-3-2-4-9-18)32-26(35)20(30)11-7-15-29/h2-6,8-10,12,16-17,20,22H,7,11,13-15,29-30H2,1H3,(H,32,35)(H,31,34,36)/t20-,22-/m1/s1.
What are the key properties of 2-[(1R)-1-[[(2R)-2,5-diaminopentanoyl]amino]-3-phenylpropyl]-N-(4-methoxyquinolin-2-yl)-1,3-oxazole-4-carboxamide?
2-[(1R)-1-[[(2R)-2,5-diaminopentanoyl]amino]-3-phenylpropyl]-N-(4-methoxyquinolin-2-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 3.34, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[(2R)-2,5-diaminopentanoyl]amino]-3-phenylpropyl]-N-(4-methoxyquinolin-2-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 54205551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).