N-[(2S,5S)-6-[[(4S,7S,8S)-2,8-dimethyl-7-[[(2S,5S)-7-methylsulfanyl-3-oxo-5-[[(2S)-3-oxopentan-2-yl]carbamoyl]-1-phenylheptan-2-yl]carbamoyl]-5-oxodecan-4-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]hexadecanamide

C59H96N6O9S — CID 58528559

About N-[(2S,5S)-6-[[(4S,7S,8S)-2,8-dimethyl-7-[[(2S,5S)-7-methylsulfanyl-3-oxo-5-[[(2S)-3-oxopentan-2-yl]carbamoyl]-1-phenylheptan-2-yl]carbamoyl]-5-oxodecan-4-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]hexadecanamide

N-[(2S,5S)-6-[[(4S,7S,8S)-2,8-dimethyl-7-[[(2S,5S)-7-methylsulfanyl-3-oxo-5-[[(2S)-3-oxopentan-2-yl]carbamoyl]-1-phenylheptan-2-yl]carbamoyl]-5-oxodecan-4-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]hexadecanamide (PubChem CID 58528559) has the molecular formula C59H96N6O9S and a molecular weight of 1065.52 g/mol. Its IUPAC name is N-[(2S,5S)-6-[[(4S,7S,8S)-2,8-dimethyl-7-[[(2S,5S)-7-methylsulfanyl-3-oxo-5-[[(2S)-3-oxopentan-2-yl]carbamoyl]-1-phenylheptan-2-yl]carbamoyl]-5-oxodecan-4-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(2S,5S)-6-[[(4S,7S,8S)-2,8-dimethyl-7-[[(2S,5S)-7-methylsulfanyl-3-oxo-5-[[(2S)-3-oxopentan-2-yl]carbamoyl]-1-phenylheptan-2-yl]carbamoyl]-5-oxodecan-4-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]hexadecanamide
• PubChem CID: 58528559
• Molecular Formula: C59H96N6O9S
• Molecular Weight: 1065.52 g/mol
• Exact Mass: 1064.70
• IUPAC Name: N-[(2S,5S)-6-[[(4S,7S,8S)-2,8-dimethyl-7-[[(2S,5S)-7-methylsulfanyl-3-oxo-5-[[(2S)-3-oxopentan-2-yl]carbamoyl]-1-phenylheptan-2-yl]carbamoyl]-5-oxodecan-4-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)CC)[C@@H](C)CC
• InChI: InChI=1S/C59H96N6O9S/c1-9-12-13-14-15-16-17-18-19-20-21-22-26-29-56(71)63-51(36-47-38-60-40-61-47)54(69)35-46(39-66)58(73)64-49(32-41(4)5)55(70)37-48(42(6)10-2)59(74)65-50(33-44-27-24-23-25-28-44)53(68)34-45(30-31-75-8)57(72)62-43(7)52(67)11-3/h23-25,27-28,38,40-43,45-46,48-51,66H,9-22,26,29-37,39H2,1-8H3,(H,60,61)(H,62,72)(H,63,71)(H,64,73)(H,65,74)/t42-,43-,45+,46-,48-,49-,50-,51-/m0/s1
• InChIKey: WOHKFEONRNNDNU-HJLNOEJCSA-N
• XLogP: 9.18
• TPSA: 233.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 44
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1065.52
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5S)-6-[[(4S,7S,8S)-2,8-dimethyl-7-[[(2S,5S)-7-methylsulfanyl-3-oxo-5-[[(2S)-3-oxopentan-2-yl]carbamoyl]-1-phenylheptan-2-yl]carbamoyl]-5-oxodecan-4-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]hexadecanamide?

The IUPAC name of N-[(2S,5S)-6-[[(4S,7S,8S)-2,8-dimethyl-7-[[(2S,5S)-7-methylsulfanyl-3-oxo-5-[[(2S)-3-oxopentan-2-yl]carbamoyl]-1-phenylheptan-2-yl]carbamoyl]-5-oxodecan-4-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]hexadecanamide (CID 58528559) is N-[(2S,5S)-6-[[(4S,7S,8S)-2,8-dimethyl-7-[[(2S,5S)-7-methylsulfanyl-3-oxo-5-[[(2S)-3-oxopentan-2-yl]carbamoyl]-1-phenylheptan-2-yl]carbamoyl]-5-oxodecan-4-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]hexadecanamide.

What is the SMILES notation for N-[(2S,5S)-6-[[(4S,7S,8S)-2,8-dimethyl-7-[[(2S,5S)-7-methylsulfanyl-3-oxo-5-[[(2S)-3-oxopentan-2-yl]carbamoyl]-1-phenylheptan-2-yl]carbamoyl]-5-oxodecan-4-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]hexadecanamide?

The canonical SMILES for N-[(2S,5S)-6-[[(4S,7S,8S)-2,8-dimethyl-7-[[(2S,5S)-7-methylsulfanyl-3-oxo-5-[[(2S)-3-oxopentan-2-yl]carbamoyl]-1-phenylheptan-2-yl]carbamoyl]-5-oxodecan-4-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)CC)[C@@H](C)CC.

What is the InChIKey of N-[(2S,5S)-6-[[(4S,7S,8S)-2,8-dimethyl-7-[[(2S,5S)-7-methylsulfanyl-3-oxo-5-[[(2S)-3-oxopentan-2-yl]carbamoyl]-1-phenylheptan-2-yl]carbamoyl]-5-oxodecan-4-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]hexadecanamide?

The InChIKey is WOHKFEONRNNDNU-HJLNOEJCSA-N. The full InChI is InChI=1S/C59H96N6O9S/c1-9-12-13-14-15-16-17-18-19-20-21-22-26-29-56(71)63-51(36-47-38-60-40-61-47)54(69)35-46(39-66)58(73)64-49(32-41(4)5)55(70)37-48(42(6)10-2)59(74)65-50(33-44-27-24-23-25-28-44)53(68)34-45(30-31-75-8)57(72)62-43(7)52(67)11-3/h23-25,27-28,38,40-43,45-46,48-51,66H,9-22,26,29-37,39H2,1-8H3,(H,60,61)(H,62,72)(H,63,71)(H,64,73)(H,65,74)/t42-,43-,45+,46-,48-,49-,50-,51-/m0/s1.

What are the key properties of N-[(2S,5S)-6-[[(4S,7S,8S)-2,8-dimethyl-7-[[(2S,5S)-7-methylsulfanyl-3-oxo-5-[[(2S)-3-oxopentan-2-yl]carbamoyl]-1-phenylheptan-2-yl]carbamoyl]-5-oxodecan-4-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]hexadecanamide?

N-[(2S,5S)-6-[[(4S,7S,8S)-2,8-dimethyl-7-[[(2S,5S)-7-methylsulfanyl-3-oxo-5-[[(2S)-3-oxopentan-2-yl]carbamoyl]-1-phenylheptan-2-yl]carbamoyl]-5-oxodecan-4-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]hexadecanamide has a molecular weight of 1065.52 g/mol, XLogP of 9.18, 44 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,5S)-6-[[(4S,7S,8S)-2,8-dimethyl-7-[[(2S,5S)-7-methylsulfanyl-3-oxo-5-[[(2S)-3-oxopentan-2-yl]carbamoyl]-1-phenylheptan-2-yl]carbamoyl]-5-oxodecan-4-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]hexadecanamide is sourced from PubChem (CID 58528559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).