6-[2-[5-[[2-[[2-[[(Z)-4-amino-5-[amino(3-sulfopropyl)amino]-3-(2,5-dioxopyrrol-1-yl)pent-4-enoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid

C38H55N7O14S — CID 146490378

About 6-[2-[5-[[2-[[2-[[(Z)-4-amino-5-[amino(3-sulfopropyl)amino]-3-(2,5-dioxopyrrol-1-yl)pent-4-enoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid

6-[2-[5-[[2-[[2-[[(Z)-4-amino-5-[amino(3-sulfopropyl)amino]-3-(2,5-dioxopyrrol-1-yl)pent-4-enoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 146490378) has the molecular formula C38H55N7O14S and a molecular weight of 865.96 g/mol. Its IUPAC name is 6-[2-[5-[[2-[[2-[[(Z)-4-amino-5-[amino(3-sulfopropyl)amino]-3-(2,5-dioxopyrrol-1-yl)pent-4-enoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[5-[[2-[[2-[[(Z)-4-amino-5-[amino(3-sulfopropyl)amino]-3-(2,5-dioxopyrrol-1-yl)pent-4-enoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 146490378
• Molecular Formula: C38H55N7O14S
• Molecular Weight: 865.96 g/mol
• Exact Mass: 865.35
• IUPAC Name: 6-[2-[5-[[2-[[2-[[(Z)-4-amino-5-[amino(3-sulfopropyl)amino]-3-(2,5-dioxopyrrol-1-yl)pent-4-enoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CC(C)C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CC(/C(N)=C/N(N)CCCS(=O)(=O)O)N2C(=O)C=CC2=O)C(C)C)cc1CCC1CC(O)CC(C(=O)O)O1
• InChI: InChI=1S/C38H55N7O14S/c1-21(2)35(43-31(47)17-29(45-33(49)10-11-34(45)50)28(39)19-44(40)12-5-13-60(55,56)57)36(51)41-18-32(48)42-25-8-6-24(20-58-38(54)22(3)4)23(14-25)7-9-27-15-26(46)16-30(59-27)37(52)53/h6,8,10-11,14,19,21-22,26-27,29-30,35,46H,5,7,9,12-13,15-18,20,39-40H2,1-4H3,(H,41,51)(H,42,48)(H,43,47)(H,52,53)(H,55,56,57)/b28-19-
• InChIKey: QQSUFVIXUXXPFF-USHMODERSA-N
• XLogP: -0.56
• TPSA: 327.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.96
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[[2-[[2-[[(Z)-4-amino-5-[amino(3-sulfopropyl)amino]-3-(2,5-dioxopyrrol-1-yl)pent-4-enoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[2-[5-[[2-[[2-[[(Z)-4-amino-5-[amino(3-sulfopropyl)amino]-3-(2,5-dioxopyrrol-1-yl)pent-4-enoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid (CID 146490378) is 6-[2-[5-[[2-[[2-[[(Z)-4-amino-5-[amino(3-sulfopropyl)amino]-3-(2,5-dioxopyrrol-1-yl)pent-4-enoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[2-[5-[[2-[[2-[[(Z)-4-amino-5-[amino(3-sulfopropyl)amino]-3-(2,5-dioxopyrrol-1-yl)pent-4-enoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[2-[5-[[2-[[2-[[(Z)-4-amino-5-[amino(3-sulfopropyl)amino]-3-(2,5-dioxopyrrol-1-yl)pent-4-enoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid is CC(C)C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CC(/C(N)=C/N(N)CCCS(=O)(=O)O)N2C(=O)C=CC2=O)C(C)C)cc1CCC1CC(O)CC(C(=O)O)O1.

What is the InChIKey of 6-[2-[5-[[2-[[2-[[(Z)-4-amino-5-[amino(3-sulfopropyl)amino]-3-(2,5-dioxopyrrol-1-yl)pent-4-enoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is QQSUFVIXUXXPFF-USHMODERSA-N. The full InChI is InChI=1S/C38H55N7O14S/c1-21(2)35(43-31(47)17-29(45-33(49)10-11-34(45)50)28(39)19-44(40)12-5-13-60(55,56)57)36(51)41-18-32(48)42-25-8-6-24(20-58-38(54)22(3)4)23(14-25)7-9-27-15-26(46)16-30(59-27)37(52)53/h6,8,10-11,14,19,21-22,26-27,29-30,35,46H,5,7,9,12-13,15-18,20,39-40H2,1-4H3,(H,41,51)(H,42,48)(H,43,47)(H,52,53)(H,55,56,57)/b28-19-.

What are the key properties of 6-[2-[5-[[2-[[2-[[(Z)-4-amino-5-[amino(3-sulfopropyl)amino]-3-(2,5-dioxopyrrol-1-yl)pent-4-enoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid?

6-[2-[5-[[2-[[2-[[(Z)-4-amino-5-[amino(3-sulfopropyl)amino]-3-(2,5-dioxopyrrol-1-yl)pent-4-enoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 865.96 g/mol, XLogP of -0.56, 22 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-[[2-[[2-[[(Z)-4-amino-5-[amino(3-sulfopropyl)amino]-3-(2,5-dioxopyrrol-1-yl)pent-4-enoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 146490378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).