[6-[4-[[3-[(2S)-2-amino-3-[[(5S)-6-amino-6-oxo-5-[[4-oxo-7-[2-[2-(propanoylamino)ethoxy]ethoxy]heptanoyl]amino]hexyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-1-hydroxy-6-oxo-1-phosphonohexyl]phosphonic acid

C40H70N6O17P2S — CID 163585354

About [6-[4-[[3-[(2S)-2-amino-3-[[(5S)-6-amino-6-oxo-5-[[4-oxo-7-[2-[2-(propanoylamino)ethoxy]ethoxy]heptanoyl]amino]hexyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-1-hydroxy-6-oxo-1-phosphonohexyl]phosphonic acid

[6-[4-[[3-[(2S)-2-amino-3-[[(5S)-6-amino-6-oxo-5-[[4-oxo-7-[2-[2-(propanoylamino)ethoxy]ethoxy]heptanoyl]amino]hexyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-1-hydroxy-6-oxo-1-phosphonohexyl]phosphonic acid (PubChem CID 163585354) has the molecular formula C40H70N6O17P2S and a molecular weight of 1001.04 g/mol. Its IUPAC name is [6-[4-[[3-[(2S)-2-amino-3-[[(5S)-6-amino-6-oxo-5-[[4-oxo-7-[2-[2-(propanoylamino)ethoxy]ethoxy]heptanoyl]amino]hexyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-1-hydroxy-6-oxo-1-phosphonohexyl]phosphonic acid.

Molecular Properties

• Compound Name: [6-[4-[[3-[(2S)-2-amino-3-[[(5S)-6-amino-6-oxo-5-[[4-oxo-7-[2-[2-(propanoylamino)ethoxy]ethoxy]heptanoyl]amino]hexyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-1-hydroxy-6-oxo-1-phosphonohexyl]phosphonic acid
• PubChem CID: 163585354
• Molecular Formula: C40H70N6O17P2S
• Molecular Weight: 1001.04 g/mol
• Exact Mass: 1000.40
• IUPAC Name: [6-[4-[[3-[(2S)-2-amino-3-[[(5S)-6-amino-6-oxo-5-[[4-oxo-7-[2-[2-(propanoylamino)ethoxy]ethoxy]heptanoyl]amino]hexyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-1-hydroxy-6-oxo-1-phosphonohexyl]phosphonic acid
• SMILES: CCC(=O)NCCOCCOCCCC(=O)CCC(=O)N[C@@H](CCCCNC(=O)[C@H](N)CSC1CC(=O)N(CC2CCC(C(=O)CCCCC(O)(P(=O)(O)O)P(=O)(O)O)CC2)C1=O)C(N)=O
• InChI: InChI=1S/C40H70N6O17P2S/c1-2-34(49)43-19-21-63-23-22-62-20-7-8-29(47)15-16-35(50)45-31(37(42)52)9-4-6-18-44-38(53)30(41)26-66-33-24-36(51)46(39(33)54)25-27-11-13-28(14-12-27)32(48)10-3-5-17-40(55,64(56,57)58)65(59,60)61/h27-28,30-31,33,55H,2-26,41H2,1H3,(H2,42,52)(H,43,49)(H,44,53)(H,45,50)(H2,56,57,58)(H2,59,60,61)/t27?,28?,30-,31+,33?/m1/s1
• InChIKey: JKCHRTHNUUXJON-JGFHIRIYSA-N
• XLogP: 0.06
• TPSA: 381.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.04
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[4-[[3-[(2S)-2-amino-3-[[(5S)-6-amino-6-oxo-5-[[4-oxo-7-[2-[2-(propanoylamino)ethoxy]ethoxy]heptanoyl]amino]hexyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-1-hydroxy-6-oxo-1-phosphonohexyl]phosphonic acid?

The IUPAC name of [6-[4-[[3-[(2S)-2-amino-3-[[(5S)-6-amino-6-oxo-5-[[4-oxo-7-[2-[2-(propanoylamino)ethoxy]ethoxy]heptanoyl]amino]hexyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-1-hydroxy-6-oxo-1-phosphonohexyl]phosphonic acid (CID 163585354) is [6-[4-[[3-[(2S)-2-amino-3-[[(5S)-6-amino-6-oxo-5-[[4-oxo-7-[2-[2-(propanoylamino)ethoxy]ethoxy]heptanoyl]amino]hexyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-1-hydroxy-6-oxo-1-phosphonohexyl]phosphonic acid.

What is the SMILES notation for [6-[4-[[3-[(2S)-2-amino-3-[[(5S)-6-amino-6-oxo-5-[[4-oxo-7-[2-[2-(propanoylamino)ethoxy]ethoxy]heptanoyl]amino]hexyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-1-hydroxy-6-oxo-1-phosphonohexyl]phosphonic acid?

The canonical SMILES for [6-[4-[[3-[(2S)-2-amino-3-[[(5S)-6-amino-6-oxo-5-[[4-oxo-7-[2-[2-(propanoylamino)ethoxy]ethoxy]heptanoyl]amino]hexyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-1-hydroxy-6-oxo-1-phosphonohexyl]phosphonic acid is CCC(=O)NCCOCCOCCCC(=O)CCC(=O)N[C@@H](CCCCNC(=O)[C@H](N)CSC1CC(=O)N(CC2CCC(C(=O)CCCCC(O)(P(=O)(O)O)P(=O)(O)O)CC2)C1=O)C(N)=O.

What is the InChIKey of [6-[4-[[3-[(2S)-2-amino-3-[[(5S)-6-amino-6-oxo-5-[[4-oxo-7-[2-[2-(propanoylamino)ethoxy]ethoxy]heptanoyl]amino]hexyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-1-hydroxy-6-oxo-1-phosphonohexyl]phosphonic acid?

The InChIKey is JKCHRTHNUUXJON-JGFHIRIYSA-N. The full InChI is InChI=1S/C40H70N6O17P2S/c1-2-34(49)43-19-21-63-23-22-62-20-7-8-29(47)15-16-35(50)45-31(37(42)52)9-4-6-18-44-38(53)30(41)26-66-33-24-36(51)46(39(33)54)25-27-11-13-28(14-12-27)32(48)10-3-5-17-40(55,64(56,57)58)65(59,60)61/h27-28,30-31,33,55H,2-26,41H2,1H3,(H2,42,52)(H,43,49)(H,44,53)(H,45,50)(H2,56,57,58)(H2,59,60,61)/t27?,28?,30-,31+,33?/m1/s1.

What are the key properties of [6-[4-[[3-[(2S)-2-amino-3-[[(5S)-6-amino-6-oxo-5-[[4-oxo-7-[2-[2-(propanoylamino)ethoxy]ethoxy]heptanoyl]amino]hexyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-1-hydroxy-6-oxo-1-phosphonohexyl]phosphonic acid?

[6-[4-[[3-[(2S)-2-amino-3-[[(5S)-6-amino-6-oxo-5-[[4-oxo-7-[2-[2-(propanoylamino)ethoxy]ethoxy]heptanoyl]amino]hexyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-1-hydroxy-6-oxo-1-phosphonohexyl]phosphonic acid has a molecular weight of 1001.04 g/mol, XLogP of 0.06, 35 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[[3-[(2S)-2-amino-3-[[(5S)-6-amino-6-oxo-5-[[4-oxo-7-[2-[2-(propanoylamino)ethoxy]ethoxy]heptanoyl]amino]hexyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-1-hydroxy-6-oxo-1-phosphonohexyl]phosphonic acid is sourced from PubChem (CID 163585354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).