[(1R)-1-acetamido-2-[1-[10-[5-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]-3,9-dioxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl] formate

C42H61N7O14S — CID 158764510

About [(1R)-1-acetamido-2-[1-[10-[5-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]-3,9-dioxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl] formate

[(1R)-1-acetamido-2-[1-[10-[5-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]-3,9-dioxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl] formate (PubChem CID 158764510) has the molecular formula C42H61N7O14S and a molecular weight of 920.05 g/mol. Its IUPAC name is [(1R)-1-acetamido-2-[1-[10-[5-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]-3,9-dioxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl] formate.

Molecular Properties

• Compound Name: [(1R)-1-acetamido-2-[1-[10-[5-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]-3,9-dioxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl] formate
• PubChem CID: 158764510
• Molecular Formula: C42H61N7O14S
• Molecular Weight: 920.05 g/mol
• Exact Mass: 919.40
• IUPAC Name: [(1R)-1-acetamido-2-[1-[10-[5-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]-3,9-dioxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl] formate
• SMILES: CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(C)=O)C(C)C)cc1OCC(=O)CCCCCC(=O)CCN1C(=O)CC(SC[C@H](NC(C)=O)OC=O)C1=O
• InChI: InChI=1S/C42H61N7O14S/c1-25(2)38(47-27(4)52)33(55)18-28(10-9-16-45-41(43)59)39(57)48-30-14-13-29(21-62-42(60)44-5)34(19-30)61-22-32(54)12-8-6-7-11-31(53)15-17-49-37(56)20-35(40(49)58)64-23-36(63-24-50)46-26(3)51/h13-14,19,24-25,28,35-36,38H,6-12,15-18,20-23H2,1-5H3,(H,44,60)(H,46,51)(H,47,52)(H,48,57)(H3,43,45,59)/t28-,35?,36-,38+/m1/s1
• InChIKey: ZRCKTLAJOLUEQX-ZRAZJJFHSA-N
• XLogP: 2.02
• TPSA: 304.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.05
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-acetamido-2-[1-[10-[5-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]-3,9-dioxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl] formate?

The IUPAC name of [(1R)-1-acetamido-2-[1-[10-[5-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]-3,9-dioxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl] formate (CID 158764510) is [(1R)-1-acetamido-2-[1-[10-[5-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]-3,9-dioxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl] formate.

What is the SMILES notation for [(1R)-1-acetamido-2-[1-[10-[5-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]-3,9-dioxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl] formate?

The canonical SMILES for [(1R)-1-acetamido-2-[1-[10-[5-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]-3,9-dioxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl] formate is CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(C)=O)C(C)C)cc1OCC(=O)CCCCCC(=O)CCN1C(=O)CC(SC[C@H](NC(C)=O)OC=O)C1=O.

What is the InChIKey of [(1R)-1-acetamido-2-[1-[10-[5-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]-3,9-dioxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl] formate?

The InChIKey is ZRCKTLAJOLUEQX-ZRAZJJFHSA-N. The full InChI is InChI=1S/C42H61N7O14S/c1-25(2)38(47-27(4)52)33(55)18-28(10-9-16-45-41(43)59)39(57)48-30-14-13-29(21-62-42(60)44-5)34(19-30)61-22-32(54)12-8-6-7-11-31(53)15-17-49-37(56)20-35(40(49)58)64-23-36(63-24-50)46-26(3)51/h13-14,19,24-25,28,35-36,38H,6-12,15-18,20-23H2,1-5H3,(H,44,60)(H,46,51)(H,47,52)(H,48,57)(H3,43,45,59)/t28-,35?,36-,38+/m1/s1.

What are the key properties of [(1R)-1-acetamido-2-[1-[10-[5-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]-3,9-dioxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl] formate?

[(1R)-1-acetamido-2-[1-[10-[5-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]-3,9-dioxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl] formate has a molecular weight of 920.05 g/mol, XLogP of 2.02, 31 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-acetamido-2-[1-[10-[5-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-(methylcarbamoyloxymethyl)phenoxy]-3,9-dioxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl] formate is sourced from PubChem (CID 158764510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).