6-[5-(carbamoyloxymethyl)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenoxy]-4-hydroxyoxane-2-carboxylic acid

C31H41N5O12 — CID 176950287

About 6-[5-(carbamoyloxymethyl)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenoxy]-4-hydroxyoxane-2-carboxylic acid

6-[5-(carbamoyloxymethyl)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 176950287) has the molecular formula C31H41N5O12 and a molecular weight of 675.69 g/mol. Its IUPAC name is 6-[5-(carbamoyloxymethyl)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[5-(carbamoyloxymethyl)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 176950287
• Molecular Formula: C31H41N5O12
• Molecular Weight: 675.69 g/mol
• Exact Mass: 675.28
• IUPAC Name: 6-[5-(carbamoyloxymethyl)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NCC(=O)Nc1ccc(COC(N)=O)cc1OC1CC(O)CC(C(=O)O)O1
• InChI: InChI=1S/C31H41N5O12/c1-17(2)28(35-23(38)6-4-3-5-11-36-25(40)9-10-26(36)41)29(42)33-15-24(39)34-20-8-7-18(16-46-31(32)45)12-21(20)47-27-14-19(37)13-22(48-27)30(43)44/h7-10,12,17,19,22,27-28,37H,3-6,11,13-16H2,1-2H3,(H2,32,45)(H,33,42)(H,34,39)(H,35,38)(H,43,44)
• InChIKey: DUIJGAUKJUYZDQ-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 252.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.69
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-(carbamoyloxymethyl)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[5-(carbamoyloxymethyl)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 176950287) is 6-[5-(carbamoyloxymethyl)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[5-(carbamoyloxymethyl)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[5-(carbamoyloxymethyl)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenoxy]-4-hydroxyoxane-2-carboxylic acid is CC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NCC(=O)Nc1ccc(COC(N)=O)cc1OC1CC(O)CC(C(=O)O)O1.

What is the InChIKey of 6-[5-(carbamoyloxymethyl)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is DUIJGAUKJUYZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O12/c1-17(2)28(35-23(38)6-4-3-5-11-36-25(40)9-10-26(36)41)29(42)33-15-24(39)34-20-8-7-18(16-46-31(32)45)12-21(20)47-27-14-19(37)13-22(48-27)30(43)44/h7-10,12,17,19,22,27-28,37H,3-6,11,13-16H2,1-2H3,(H2,32,45)(H,33,42)(H,34,39)(H,35,38)(H,43,44).

What are the key properties of 6-[5-(carbamoyloxymethyl)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

6-[5-(carbamoyloxymethyl)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 675.69 g/mol, XLogP of 0.29, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(carbamoyloxymethyl)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 176950287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).