(2R,3S)-3-[formyl(hydroxy)amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(3-phenylpropyl)octanamide

C30H44N4O4 — CID 91311380

About (2R,3S)-3-[formyl(hydroxy)amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(3-phenylpropyl)octanamide

(2R,3S)-3-[formyl(hydroxy)amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(3-phenylpropyl)octanamide (PubChem CID 91311380) has the molecular formula C30H44N4O4 and a molecular weight of 524.71 g/mol. Its IUPAC name is (2R,3S)-3-[formyl(hydroxy)amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(3-phenylpropyl)octanamide.

Molecular Properties

• Compound Name: (2R,3S)-3-[formyl(hydroxy)amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(3-phenylpropyl)octanamide
• PubChem CID: 91311380
• Molecular Formula: C30H44N4O4
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.34
• IUPAC Name: (2R,3S)-3-[formyl(hydroxy)amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(3-phenylpropyl)octanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](CCCC(C)C)N(O)C=O)C(=O)Nc1ccccn1
• InChI: InChI=1S/C30H44N4O4/c1-5-23(4)28(30(37)32-27-19-9-10-20-31-27)33-29(36)25(17-12-16-24-14-7-6-8-15-24)26(34(38)21-35)18-11-13-22(2)3/h6-10,14-15,19-23,25-26,28,38H,5,11-13,16-18H2,1-4H3,(H,33,36)(H,31,32,37)/t23-,25+,26-,28-/m0/s1
• InChIKey: FBIYFXRIWHOHPL-IWEUKVTLSA-N
• XLogP: 5.23
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[formyl(hydroxy)amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(3-phenylpropyl)octanamide?

The IUPAC name of (2R,3S)-3-[formyl(hydroxy)amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(3-phenylpropyl)octanamide (CID 91311380) is (2R,3S)-3-[formyl(hydroxy)amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(3-phenylpropyl)octanamide.

What is the SMILES notation for (2R,3S)-3-[formyl(hydroxy)amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(3-phenylpropyl)octanamide?

The canonical SMILES for (2R,3S)-3-[formyl(hydroxy)amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(3-phenylpropyl)octanamide is CC[C@H](C)[C@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](CCCC(C)C)N(O)C=O)C(=O)Nc1ccccn1.

What is the InChIKey of (2R,3S)-3-[formyl(hydroxy)amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(3-phenylpropyl)octanamide?

The InChIKey is FBIYFXRIWHOHPL-IWEUKVTLSA-N. The full InChI is InChI=1S/C30H44N4O4/c1-5-23(4)28(30(37)32-27-19-9-10-20-31-27)33-29(36)25(17-12-16-24-14-7-6-8-15-24)26(34(38)21-35)18-11-13-22(2)3/h6-10,14-15,19-23,25-26,28,38H,5,11-13,16-18H2,1-4H3,(H,33,36)(H,31,32,37)/t23-,25+,26-,28-/m0/s1.

What are the key properties of (2R,3S)-3-[formyl(hydroxy)amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(3-phenylpropyl)octanamide?

(2R,3S)-3-[formyl(hydroxy)amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(3-phenylpropyl)octanamide has a molecular weight of 524.71 g/mol, XLogP of 5.23, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[formyl(hydroxy)amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(3-phenylpropyl)octanamide is sourced from PubChem (CID 91311380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).