2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(methylamino)ethyl]butanediamide

C35H52N4O5 — CID 59871333

About 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(methylamino)ethyl]butanediamide

2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(methylamino)ethyl]butanediamide (PubChem CID 59871333) has the molecular formula C35H52N4O5 and a molecular weight of 608.82 g/mol. Its IUPAC name is 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(methylamino)ethyl]butanediamide.

Molecular Properties

• Compound Name: 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(methylamino)ethyl]butanediamide
• PubChem CID: 59871333
• Molecular Formula: C35H52N4O5
• Molecular Weight: 608.82 g/mol
• Exact Mass: 608.39
• IUPAC Name: 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(methylamino)ethyl]butanediamide
• SMILES: C#CCCCC(O)[C@H](O)C(CC1CCCCC1)NC(=O)[C@H](CC#C)NC(=O)C(CC(=O)N(C)CCNC)Cc1ccccc1
• InChI: InChI=1S/C35H52N4O5/c1-5-7-10-20-31(40)33(42)30(24-27-18-13-9-14-19-27)38-35(44)29(15-6-2)37-34(43)28(23-26-16-11-8-12-17-26)25-32(41)39(4)22-21-36-3/h1-2,8,11-12,16-17,27-31,33,36,40,42H,7,9-10,13-15,18-25H2,3-4H3,(H,37,43)(H,38,44)/t28?,29-,30?,31?,33+/m0/s1
• InChIKey: CCVUZDGAVKPGSW-CCCIMSOOSA-N
• XLogP: 2.40
• TPSA: 131.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.82
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(methylamino)ethyl]butanediamide?

The IUPAC name of 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(methylamino)ethyl]butanediamide (CID 59871333) is 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(methylamino)ethyl]butanediamide.

What is the SMILES notation for 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(methylamino)ethyl]butanediamide?

The canonical SMILES for 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(methylamino)ethyl]butanediamide is C#CCCCC(O)[C@H](O)C(CC1CCCCC1)NC(=O)[C@H](CC#C)NC(=O)C(CC(=O)N(C)CCNC)Cc1ccccc1.

What is the InChIKey of 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(methylamino)ethyl]butanediamide?

The InChIKey is CCVUZDGAVKPGSW-CCCIMSOOSA-N. The full InChI is InChI=1S/C35H52N4O5/c1-5-7-10-20-31(40)33(42)30(24-27-18-13-9-14-19-27)38-35(44)29(15-6-2)37-34(43)28(23-26-16-11-8-12-17-26)25-32(41)39(4)22-21-36-3/h1-2,8,11-12,16-17,27-31,33,36,40,42H,7,9-10,13-15,18-25H2,3-4H3,(H,37,43)(H,38,44)/t28?,29-,30?,31?,33+/m0/s1.

What are the key properties of 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(methylamino)ethyl]butanediamide?

2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(methylamino)ethyl]butanediamide has a molecular weight of 608.82 g/mol, XLogP of 2.40, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(methylamino)ethyl]butanediamide is sourced from PubChem (CID 59871333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).