4-[[(E)-6-acetamido-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-enoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide

C45H58N4O5 — CID 23277720

About 4-[[(E)-6-acetamido-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-enoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide

4-[[(E)-6-acetamido-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-enoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide (PubChem CID 23277720) has the molecular formula C45H58N4O5 and a molecular weight of 734.98 g/mol. Its IUPAC name is 4-[[(E)-6-acetamido-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-enoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide.

Molecular Properties

• Compound Name: 4-[[(E)-6-acetamido-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-enoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide
• PubChem CID: 23277720
• Molecular Formula: C45H58N4O5
• Molecular Weight: 734.98 g/mol
• Exact Mass: 734.44
• IUPAC Name: 4-[[(E)-6-acetamido-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-enoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide
• SMILES: CCC(C)CNC(=O)CC(O)C(CC(C)C)NC(=O)C(C/C=C/CNC(C)=O)NC(=O)C(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12
• InChI: InChI=1S/C45H58N4O5/c1-6-31(4)29-47-43(52)28-42(51)41(24-30(2)3)49-45(54)40(20-11-12-23-46-32(5)50)48-44(53)38(26-33-21-22-34-14-7-8-16-36(34)25-33)27-37-18-13-17-35-15-9-10-19-39(35)37/h7-19,21-22,25,30-31,38,40-42,51H,6,20,23-24,26-29H2,1-5H3,(H,46,50)(H,47,52)(H,48,53)(H,49,54)/b12-11+
• InChIKey: YOMYUTLWJFTNRK-VAWYXSNFSA-N
• XLogP: 6.41
• TPSA: 136.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.98
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-6-acetamido-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-enoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide?

The IUPAC name of 4-[[(E)-6-acetamido-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-enoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide (CID 23277720) is 4-[[(E)-6-acetamido-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-enoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide.

What is the SMILES notation for 4-[[(E)-6-acetamido-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-enoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide?

The canonical SMILES for 4-[[(E)-6-acetamido-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-enoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide is CCC(C)CNC(=O)CC(O)C(CC(C)C)NC(=O)C(C/C=C/CNC(C)=O)NC(=O)C(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12.

What is the InChIKey of 4-[[(E)-6-acetamido-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-enoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide?

The InChIKey is YOMYUTLWJFTNRK-VAWYXSNFSA-N. The full InChI is InChI=1S/C45H58N4O5/c1-6-31(4)29-47-43(52)28-42(51)41(24-30(2)3)49-45(54)40(20-11-12-23-46-32(5)50)48-44(53)38(26-33-21-22-34-14-7-8-16-36(34)25-33)27-37-18-13-17-35-15-9-10-19-39(35)37/h7-19,21-22,25,30-31,38,40-42,51H,6,20,23-24,26-29H2,1-5H3,(H,46,50)(H,47,52)(H,48,53)(H,49,54)/b12-11+.

What are the key properties of 4-[[(E)-6-acetamido-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-enoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide?

4-[[(E)-6-acetamido-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-enoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide has a molecular weight of 734.98 g/mol, XLogP of 6.41, 20 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(E)-6-acetamido-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-enoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide is sourced from PubChem (CID 23277720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).