N-[(5S)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-(2-methoxyethyl)pentanediamide

C39H74N10O9 — CID 58925262

About N-[(5S)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-(2-methoxyethyl)pentanediamide

N-[(5S)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-(2-methoxyethyl)pentanediamide (PubChem CID 58925262) has the molecular formula C39H74N10O9 and a molecular weight of 827.08 g/mol. Its IUPAC name is N-[(5S)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-(2-methoxyethyl)pentanediamide.

Molecular Properties

• Compound Name: N-[(5S)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-(2-methoxyethyl)pentanediamide
• PubChem CID: 58925262
• Molecular Formula: C39H74N10O9
• Molecular Weight: 827.08 g/mol
• Exact Mass: 826.56
• IUPAC Name: N-[(5S)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-(2-methoxyethyl)pentanediamide
• SMILES: COCCNC(=O)CCCC(=O)NCCCC[C@H](NC(=O)CCCC(=O)NC(CNC(C)(C)/C(C)=N/O)CNC(C)(C)/C(C)=N/O)C(=O)NCCCC[C@@H](C)C(N)=O
• InChI: InChI=1S/C39H74N10O9/c1-27(36(40)54)15-9-11-22-43-37(55)31(16-10-12-21-41-32(50)17-13-18-33(51)42-23-24-58-8)47-35(53)20-14-19-34(52)46-30(25-44-38(4,5)28(2)48-56)26-45-39(6,7)29(3)49-57/h27,30-31,44-45,56-57H,9-26H2,1-8H3,(H2,40,54)(H,41,50)(H,42,51)(H,43,55)(H,46,52)(H,47,53)/b48-28+,49-29+/t27-,31+/m1/s1
• InChIKey: PPQMCEAJQRDMIZ-BEMXQTEFSA-N
• XLogP: 1.19
• TPSA: 287.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.08
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-(2-methoxyethyl)pentanediamide?

The IUPAC name of N-[(5S)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-(2-methoxyethyl)pentanediamide (CID 58925262) is N-[(5S)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-(2-methoxyethyl)pentanediamide.

What is the SMILES notation for N-[(5S)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-(2-methoxyethyl)pentanediamide?

The canonical SMILES for N-[(5S)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-(2-methoxyethyl)pentanediamide is COCCNC(=O)CCCC(=O)NCCCC[C@H](NC(=O)CCCC(=O)NC(CNC(C)(C)/C(C)=N/O)CNC(C)(C)/C(C)=N/O)C(=O)NCCCC[C@@H](C)C(N)=O.

What is the InChIKey of N-[(5S)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-(2-methoxyethyl)pentanediamide?

The InChIKey is PPQMCEAJQRDMIZ-BEMXQTEFSA-N. The full InChI is InChI=1S/C39H74N10O9/c1-27(36(40)54)15-9-11-22-43-37(55)31(16-10-12-21-41-32(50)17-13-18-33(51)42-23-24-58-8)47-35(53)20-14-19-34(52)46-30(25-44-38(4,5)28(2)48-56)26-45-39(6,7)29(3)49-57/h27,30-31,44-45,56-57H,9-26H2,1-8H3,(H2,40,54)(H,41,50)(H,42,51)(H,43,55)(H,46,52)(H,47,53)/b48-28+,49-29+/t27-,31+/m1/s1.

What are the key properties of N-[(5S)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-(2-methoxyethyl)pentanediamide?

N-[(5S)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-(2-methoxyethyl)pentanediamide has a molecular weight of 827.08 g/mol, XLogP of 1.19, 33 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-(2-methoxyethyl)pentanediamide is sourced from PubChem (CID 58925262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).