(2S,5S)-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-methyl-4-oxoheptanoyl]amino]-2-(cyclohexylmethyl)-4-oxohexanoyl]amino]-9-(diethylamino)-N-ethyl-2-(hydroxymethyl)-4-oxononanamide

C44H72N4O7 — CID 158813259

About (2S,5S)-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-methyl-4-oxoheptanoyl]amino]-2-(cyclohexylmethyl)-4-oxohexanoyl]amino]-9-(diethylamino)-N-ethyl-2-(hydroxymethyl)-4-oxononanamide

(2S,5S)-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-methyl-4-oxoheptanoyl]amino]-2-(cyclohexylmethyl)-4-oxohexanoyl]amino]-9-(diethylamino)-N-ethyl-2-(hydroxymethyl)-4-oxononanamide (PubChem CID 158813259) has the molecular formula C44H72N4O7 and a molecular weight of 769.08 g/mol. Its IUPAC name is (2S,5S)-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-methyl-4-oxoheptanoyl]amino]-2-(cyclohexylmethyl)-4-oxohexanoyl]amino]-9-(diethylamino)-N-ethyl-2-(hydroxymethyl)-4-oxononanamide.

Molecular Properties

• Compound Name: (2S,5S)-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-methyl-4-oxoheptanoyl]amino]-2-(cyclohexylmethyl)-4-oxohexanoyl]amino]-9-(diethylamino)-N-ethyl-2-(hydroxymethyl)-4-oxononanamide
• PubChem CID: 158813259
• Molecular Formula: C44H72N4O7
• Molecular Weight: 769.08 g/mol
• Exact Mass: 768.54
• IUPAC Name: (2S,5S)-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-methyl-4-oxoheptanoyl]amino]-2-(cyclohexylmethyl)-4-oxohexanoyl]amino]-9-(diethylamino)-N-ethyl-2-(hydroxymethyl)-4-oxononanamide
• SMILES: CCNC(=O)[C@H](CO)CC(=O)[C@H](CCCCN(CC)CC)NC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CC(C)C)Cc1ccccc1)CC1CCCCC1
• InChI: InChI=1S/C44H72N4O7/c1-7-45-42(53)37(30-49)29-41(52)39(22-16-17-23-48(8-2)9-3)47-44(55)36(26-34-20-14-11-15-21-34)28-40(51)32(6)46-43(54)35(27-38(50)24-31(4)5)25-33-18-12-10-13-19-33/h10,12-13,18-19,31-32,34-37,39,49H,7-9,11,14-17,20-30H2,1-6H3,(H,45,53)(H,46,54)(H,47,55)/t32-,35+,36+,37-,39-/m0/s1
• InChIKey: IUYIEOSISCBWCH-PVZPLJCJSA-N
• XLogP: 5.60
• TPSA: 161.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.08
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-methyl-4-oxoheptanoyl]amino]-2-(cyclohexylmethyl)-4-oxohexanoyl]amino]-9-(diethylamino)-N-ethyl-2-(hydroxymethyl)-4-oxononanamide?

The IUPAC name of (2S,5S)-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-methyl-4-oxoheptanoyl]amino]-2-(cyclohexylmethyl)-4-oxohexanoyl]amino]-9-(diethylamino)-N-ethyl-2-(hydroxymethyl)-4-oxononanamide (CID 158813259) is (2S,5S)-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-methyl-4-oxoheptanoyl]amino]-2-(cyclohexylmethyl)-4-oxohexanoyl]amino]-9-(diethylamino)-N-ethyl-2-(hydroxymethyl)-4-oxononanamide.

What is the SMILES notation for (2S,5S)-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-methyl-4-oxoheptanoyl]amino]-2-(cyclohexylmethyl)-4-oxohexanoyl]amino]-9-(diethylamino)-N-ethyl-2-(hydroxymethyl)-4-oxononanamide?

The canonical SMILES for (2S,5S)-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-methyl-4-oxoheptanoyl]amino]-2-(cyclohexylmethyl)-4-oxohexanoyl]amino]-9-(diethylamino)-N-ethyl-2-(hydroxymethyl)-4-oxononanamide is CCNC(=O)[C@H](CO)CC(=O)[C@H](CCCCN(CC)CC)NC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CC(C)C)Cc1ccccc1)CC1CCCCC1.

What is the InChIKey of (2S,5S)-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-methyl-4-oxoheptanoyl]amino]-2-(cyclohexylmethyl)-4-oxohexanoyl]amino]-9-(diethylamino)-N-ethyl-2-(hydroxymethyl)-4-oxononanamide?

The InChIKey is IUYIEOSISCBWCH-PVZPLJCJSA-N. The full InChI is InChI=1S/C44H72N4O7/c1-7-45-42(53)37(30-49)29-41(52)39(22-16-17-23-48(8-2)9-3)47-44(55)36(26-34-20-14-11-15-21-34)28-40(51)32(6)46-43(54)35(27-38(50)24-31(4)5)25-33-18-12-10-13-19-33/h10,12-13,18-19,31-32,34-37,39,49H,7-9,11,14-17,20-30H2,1-6H3,(H,45,53)(H,46,54)(H,47,55)/t32-,35+,36+,37-,39-/m0/s1.

What are the key properties of (2S,5S)-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-methyl-4-oxoheptanoyl]amino]-2-(cyclohexylmethyl)-4-oxohexanoyl]amino]-9-(diethylamino)-N-ethyl-2-(hydroxymethyl)-4-oxononanamide?

(2S,5S)-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-methyl-4-oxoheptanoyl]amino]-2-(cyclohexylmethyl)-4-oxohexanoyl]amino]-9-(diethylamino)-N-ethyl-2-(hydroxymethyl)-4-oxononanamide has a molecular weight of 769.08 g/mol, XLogP of 5.60, 28 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-methyl-4-oxoheptanoyl]amino]-2-(cyclohexylmethyl)-4-oxohexanoyl]amino]-9-(diethylamino)-N-ethyl-2-(hydroxymethyl)-4-oxononanamide is sourced from PubChem (CID 158813259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).