(2R)-2-[[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid

C41H48N6O17 — CID 155082882

About (2R)-2-[[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid

(2R)-2-[[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid (PubChem CID 155082882) has the molecular formula C41H48N6O17 and a molecular weight of 896.86 g/mol. Its IUPAC name is (2R)-2-[[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid
• PubChem CID: 155082882
• Molecular Formula: C41H48N6O17
• Molecular Weight: 896.86 g/mol
• Exact Mass: 896.31
• IUPAC Name: (2R)-2-[[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid
• SMILES: Cc1cccc(C(=O)NCCCC[C@@H](NC(=O)CN(CCC(=O)O)C(=O)CN(CCC(=O)O)C(=O)CN(CCC(=O)O)C(=O)c2cccc(C(=O)ON3C(=O)CCC3=O)c2)C(=O)O)c1
• InChI: InChI=1S/C41H48N6O17/c1-25-6-4-7-26(20-25)38(59)42-16-3-2-10-29(40(61)62)43-30(48)22-44(17-13-35(53)54)33(51)23-45(18-14-36(55)56)34(52)24-46(19-15-37(57)58)39(60)27-8-5-9-28(21-27)41(63)64-47-31(49)11-12-32(47)50/h4-9,20-21,29H,2-3,10-19,22-24H2,1H3,(H,42,59)(H,43,48)(H,53,54)(H,55,56)(H,57,58)(H,61,62)/t29-/m1/s1
• InChIKey: UNSCEHDHZHALSO-GDLZYMKVSA-N
• XLogP: -0.09
• TPSA: 332.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.86
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 (2R)-2-[[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid?

The IUPAC name of (2R)-2-[[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid (CID 155082882) is (2R)-2-[[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid.

What is the SMILES notation for (2R)-2-[[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid?

The canonical SMILES for (2R)-2-[[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid is Cc1cccc(C(=O)NCCCC[C@@H](NC(=O)CN(CCC(=O)O)C(=O)CN(CCC(=O)O)C(=O)CN(CCC(=O)O)C(=O)c2cccc(C(=O)ON3C(=O)CCC3=O)c2)C(=O)O)c1.

What is the InChIKey of (2R)-2-[[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid?

The InChIKey is UNSCEHDHZHALSO-GDLZYMKVSA-N. The full InChI is InChI=1S/C41H48N6O17/c1-25-6-4-7-26(20-25)38(59)42-16-3-2-10-29(40(61)62)43-30(48)22-44(17-13-35(53)54)33(51)23-45(18-14-36(55)56)34(52)24-46(19-15-37(57)58)39(60)27-8-5-9-28(21-27)41(63)64-47-31(49)11-12-32(47)50/h4-9,20-21,29H,2-3,10-19,22-24H2,1H3,(H,42,59)(H,43,48)(H,53,54)(H,55,56)(H,57,58)(H,61,62)/t29-/m1/s1.

What are the key properties of (2R)-2-[[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid?

(2R)-2-[[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid has a molecular weight of 896.86 g/mol, XLogP of -0.09, 26 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid is sourced from PubChem (CID 155082882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).