[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[2-[2-[3-[3-[(2R)-2-acetamido-2-hydroxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate

C38H58N8O13S — CID 158764509

About [4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[2-[2-[3-[3-[(2R)-2-acetamido-2-hydroxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate

[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[2-[2-[3-[3-[(2R)-2-acetamido-2-hydroxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate (PubChem CID 158764509) has the molecular formula C38H58N8O13S and a molecular weight of 866.99 g/mol. Its IUPAC name is [4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[2-[2-[3-[3-[(2R)-2-acetamido-2-hydroxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[2-[2-[3-[3-[(2R)-2-acetamido-2-hydroxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate
• PubChem CID: 158764509
• Molecular Formula: C38H58N8O13S
• Molecular Weight: 866.99 g/mol
• Exact Mass: 866.38
• IUPAC Name: [4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[2-[2-[3-[3-[(2R)-2-acetamido-2-hydroxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate
• SMILES: CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(C)=O)C(C)C)cc1OCCOCCNC(=O)CCN1C(=O)CC(SC[C@@H](O)NC(C)=O)C1=O
• InChI: InChI=1S/C38H58N8O13S/c1-22(2)34(44-24(4)48)28(49)17-25(7-6-11-42-37(39)55)35(53)45-27-9-8-26(20-59-38(56)40-5)29(18-27)58-16-15-57-14-12-41-31(50)10-13-46-33(52)19-30(36(46)54)60-21-32(51)43-23(3)47/h8-9,18,22,25,30,32,34,51H,6-7,10-17,19-21H2,1-5H3,(H,40,56)(H,41,50)(H,43,47)(H,44,48)(H,45,53)(H3,39,42,55)/t25-,30?,32-,34+/m1/s1
• InChIKey: ZBRWPTWHJWXQKH-QZDHEKEFSA-N
• XLogP: -0.12
• TPSA: 302.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.99
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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 [4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[2-[2-[3-[3-[(2R)-2-acetamido-2-hydroxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate?

The IUPAC name of [4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[2-[2-[3-[3-[(2R)-2-acetamido-2-hydroxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate (CID 158764509) is [4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[2-[2-[3-[3-[(2R)-2-acetamido-2-hydroxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate.

What is the SMILES notation for [4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[2-[2-[3-[3-[(2R)-2-acetamido-2-hydroxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate?

The canonical SMILES for [4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[2-[2-[3-[3-[(2R)-2-acetamido-2-hydroxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate is CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(C)=O)C(C)C)cc1OCCOCCNC(=O)CCN1C(=O)CC(SC[C@@H](O)NC(C)=O)C1=O.

What is the InChIKey of [4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[2-[2-[3-[3-[(2R)-2-acetamido-2-hydroxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate?

The InChIKey is ZBRWPTWHJWXQKH-QZDHEKEFSA-N. The full InChI is InChI=1S/C38H58N8O13S/c1-22(2)34(44-24(4)48)28(49)17-25(7-6-11-42-37(39)55)35(53)45-27-9-8-26(20-59-38(56)40-5)29(18-27)58-16-15-57-14-12-41-31(50)10-13-46-33(52)19-30(36(46)54)60-21-32(51)43-23(3)47/h8-9,18,22,25,30,32,34,51H,6-7,10-17,19-21H2,1-5H3,(H,40,56)(H,41,50)(H,43,47)(H,44,48)(H,45,53)(H3,39,42,55)/t25-,30?,32-,34+/m1/s1.

What are the key properties of [4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[2-[2-[3-[3-[(2R)-2-acetamido-2-hydroxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate?

[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[2-[2-[3-[3-[(2R)-2-acetamido-2-hydroxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate has a molecular weight of 866.99 g/mol, XLogP of -0.12, 27 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[2-[2-[3-[3-[(2R)-2-acetamido-2-hydroxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]phenyl]methyl N-methylcarbamate is sourced from PubChem (CID 158764509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).