(2R,5S)-5-amino-N-[(15S)-15-[[(2S)-2-amino-4-oxopentanoyl]amino]-14,17-dioxooctadecyl]-4,7-dioxo-2-(2-oxopropyl)octanamide

C34H58N4O8 — CID 157433511

About (2R,5S)-5-amino-N-[(15S)-15-[[(2S)-2-amino-4-oxopentanoyl]amino]-14,17-dioxooctadecyl]-4,7-dioxo-2-(2-oxopropyl)octanamide

(2R,5S)-5-amino-N-[(15S)-15-[[(2S)-2-amino-4-oxopentanoyl]amino]-14,17-dioxooctadecyl]-4,7-dioxo-2-(2-oxopropyl)octanamide (PubChem CID 157433511) has the molecular formula C34H58N4O8 and a molecular weight of 650.86 g/mol. Its IUPAC name is (2R,5S)-5-amino-N-[(15S)-15-[[(2S)-2-amino-4-oxopentanoyl]amino]-14,17-dioxooctadecyl]-4,7-dioxo-2-(2-oxopropyl)octanamide.

Molecular Properties

• Compound Name: (2R,5S)-5-amino-N-[(15S)-15-[[(2S)-2-amino-4-oxopentanoyl]amino]-14,17-dioxooctadecyl]-4,7-dioxo-2-(2-oxopropyl)octanamide
• PubChem CID: 157433511
• Molecular Formula: C34H58N4O8
• Molecular Weight: 650.86 g/mol
• Exact Mass: 650.43
• IUPAC Name: (2R,5S)-5-amino-N-[(15S)-15-[[(2S)-2-amino-4-oxopentanoyl]amino]-14,17-dioxooctadecyl]-4,7-dioxo-2-(2-oxopropyl)octanamide
• SMILES: CC(=O)C[C@H](CC(=O)[C@@H](N)CC(C)=O)C(=O)NCCCCCCCCCCCCCC(=O)[C@H](CC(C)=O)NC(=O)[C@@H](N)CC(C)=O
• InChI: InChI=1S/C34H58N4O8/c1-23(39)18-27(22-32(44)28(35)19-24(2)40)33(45)37-17-15-13-11-9-7-5-6-8-10-12-14-16-31(43)30(21-26(4)42)38-34(46)29(36)20-25(3)41/h27-30H,5-22,35-36H2,1-4H3,(H,37,45)(H,38,46)/t27-,28+,29+,30+/m1/s1
• InChIKey: BQVBUAFOKQWWQB-RYTSNQFKSA-N
• XLogP: 2.98
• TPSA: 212.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.86
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-amino-N-[(15S)-15-[[(2S)-2-amino-4-oxopentanoyl]amino]-14,17-dioxooctadecyl]-4,7-dioxo-2-(2-oxopropyl)octanamide?

The IUPAC name of (2R,5S)-5-amino-N-[(15S)-15-[[(2S)-2-amino-4-oxopentanoyl]amino]-14,17-dioxooctadecyl]-4,7-dioxo-2-(2-oxopropyl)octanamide (CID 157433511) is (2R,5S)-5-amino-N-[(15S)-15-[[(2S)-2-amino-4-oxopentanoyl]amino]-14,17-dioxooctadecyl]-4,7-dioxo-2-(2-oxopropyl)octanamide.

What is the SMILES notation for (2R,5S)-5-amino-N-[(15S)-15-[[(2S)-2-amino-4-oxopentanoyl]amino]-14,17-dioxooctadecyl]-4,7-dioxo-2-(2-oxopropyl)octanamide?

The canonical SMILES for (2R,5S)-5-amino-N-[(15S)-15-[[(2S)-2-amino-4-oxopentanoyl]amino]-14,17-dioxooctadecyl]-4,7-dioxo-2-(2-oxopropyl)octanamide is CC(=O)C[C@H](CC(=O)[C@@H](N)CC(C)=O)C(=O)NCCCCCCCCCCCCCC(=O)[C@H](CC(C)=O)NC(=O)[C@@H](N)CC(C)=O.

What is the InChIKey of (2R,5S)-5-amino-N-[(15S)-15-[[(2S)-2-amino-4-oxopentanoyl]amino]-14,17-dioxooctadecyl]-4,7-dioxo-2-(2-oxopropyl)octanamide?

The InChIKey is BQVBUAFOKQWWQB-RYTSNQFKSA-N. The full InChI is InChI=1S/C34H58N4O8/c1-23(39)18-27(22-32(44)28(35)19-24(2)40)33(45)37-17-15-13-11-9-7-5-6-8-10-12-14-16-31(43)30(21-26(4)42)38-34(46)29(36)20-25(3)41/h27-30H,5-22,35-36H2,1-4H3,(H,37,45)(H,38,46)/t27-,28+,29+,30+/m1/s1.

What are the key properties of (2R,5S)-5-amino-N-[(15S)-15-[[(2S)-2-amino-4-oxopentanoyl]amino]-14,17-dioxooctadecyl]-4,7-dioxo-2-(2-oxopropyl)octanamide?

(2R,5S)-5-amino-N-[(15S)-15-[[(2S)-2-amino-4-oxopentanoyl]amino]-14,17-dioxooctadecyl]-4,7-dioxo-2-(2-oxopropyl)octanamide has a molecular weight of 650.86 g/mol, XLogP of 2.98, 29 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-amino-N-[(15S)-15-[[(2S)-2-amino-4-oxopentanoyl]amino]-14,17-dioxooctadecyl]-4,7-dioxo-2-(2-oxopropyl)octanamide is sourced from PubChem (CID 157433511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).