benzyl 1-[[1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)non-6-en-4-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]naphthalene-2-carboxylate

C42H58N4O6 — CID 70361867

About benzyl 1-[[1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)non-6-en-4-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]naphthalene-2-carboxylate

benzyl 1-[[1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)non-6-en-4-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]naphthalene-2-carboxylate (PubChem CID 70361867) has the molecular formula C42H58N4O6 and a molecular weight of 714.95 g/mol. Its IUPAC name is benzyl 1-[[1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)non-6-en-4-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 1-[[1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)non-6-en-4-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]naphthalene-2-carboxylate
• PubChem CID: 70361867
• Molecular Formula: C42H58N4O6
• Molecular Weight: 714.95 g/mol
• Exact Mass: 714.44
• IUPAC Name: benzyl 1-[[1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)non-6-en-4-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]naphthalene-2-carboxylate
• SMILES: CCCC[C@H](NC(=O)C(C)Nc1c(C(=O)OCc2ccccc2)ccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)/C=C(\CC)C(=O)NCC(C)C
• InChI: InChI=1S/C42H58N4O6/c1-8-10-20-35(41(50)46-36(23-27(3)4)37(47)24-31(9-2)40(49)43-25-28(5)6)45-39(48)29(7)44-38-33-19-15-14-18-32(33)21-22-34(38)42(51)52-26-30-16-12-11-13-17-30/h11-19,21-22,24,27-29,35-37,44,47H,8-10,20,23,25-26H2,1-7H3,(H,43,49)(H,45,48)(H,46,50)/b31-24+/t29?,35-,36-,37-/m0/s1
• InChIKey: MMRFRBXZLXFJEG-TZXUNDCWSA-N
• XLogP: 6.67
• TPSA: 145.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.95
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[[1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)non-6-en-4-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]naphthalene-2-carboxylate?

The IUPAC name of benzyl 1-[[1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)non-6-en-4-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]naphthalene-2-carboxylate (CID 70361867) is benzyl 1-[[1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)non-6-en-4-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]naphthalene-2-carboxylate.

What is the SMILES notation for benzyl 1-[[1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)non-6-en-4-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]naphthalene-2-carboxylate?

The canonical SMILES for benzyl 1-[[1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)non-6-en-4-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]naphthalene-2-carboxylate is CCCC[C@H](NC(=O)C(C)Nc1c(C(=O)OCc2ccccc2)ccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)/C=C(\CC)C(=O)NCC(C)C.

What is the InChIKey of benzyl 1-[[1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)non-6-en-4-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]naphthalene-2-carboxylate?

The InChIKey is MMRFRBXZLXFJEG-TZXUNDCWSA-N. The full InChI is InChI=1S/C42H58N4O6/c1-8-10-20-35(41(50)46-36(23-27(3)4)37(47)24-31(9-2)40(49)43-25-28(5)6)45-39(48)29(7)44-38-33-19-15-14-18-32(33)21-22-34(38)42(51)52-26-30-16-12-11-13-17-30/h11-19,21-22,24,27-29,35-37,44,47H,8-10,20,23,25-26H2,1-7H3,(H,43,49)(H,45,48)(H,46,50)/b31-24+/t29?,35-,36-,37-/m0/s1.

What are the key properties of benzyl 1-[[1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)non-6-en-4-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]naphthalene-2-carboxylate?

benzyl 1-[[1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)non-6-en-4-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]naphthalene-2-carboxylate has a molecular weight of 714.95 g/mol, XLogP of 6.67, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 1-[[1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)non-6-en-4-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]naphthalene-2-carboxylate is sourced from PubChem (CID 70361867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).