2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylcarbamoyl)phenyl]propyl]amino]acetic acid

C29H42N4O11 — CID 129093130

About 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylcarbamoyl)phenyl]propyl]amino]acetic acid

2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylcarbamoyl)phenyl]propyl]amino]acetic acid (PubChem CID 129093130) has the molecular formula C29H42N4O11 and a molecular weight of 622.67 g/mol. Its IUPAC name is 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylcarbamoyl)phenyl]propyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylcarbamoyl)phenyl]propyl]amino]acetic acid
• PubChem CID: 129093130
• Molecular Formula: C29H42N4O11
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.29
• IUPAC Name: 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylcarbamoyl)phenyl]propyl]amino]acetic acid
• SMILES: CC(C)NC(=O)c1ccc(CC(CN(CC(=O)O)C2CCCCC2N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1
• InChI: InChI=1S/C29H42N4O11/c1-18(2)30-29(44)20-9-7-19(8-10-20)11-21(31(13-24(34)35)14-25(36)37)12-32(15-26(38)39)22-5-3-4-6-23(22)33(16-27(40)41)17-28(42)43/h7-10,18,21-23H,3-6,11-17H2,1-2H3,(H,30,44)(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)
• InChIKey: GPIQYILFYUHDLK-UHFFFAOYSA-N
• XLogP: 0.38
• TPSA: 225.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylcarbamoyl)phenyl]propyl]amino]acetic acid?

The IUPAC name of 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylcarbamoyl)phenyl]propyl]amino]acetic acid (CID 129093130) is 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylcarbamoyl)phenyl]propyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylcarbamoyl)phenyl]propyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylcarbamoyl)phenyl]propyl]amino]acetic acid is CC(C)NC(=O)c1ccc(CC(CN(CC(=O)O)C2CCCCC2N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1.

What is the InChIKey of 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylcarbamoyl)phenyl]propyl]amino]acetic acid?

The InChIKey is GPIQYILFYUHDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O11/c1-18(2)30-29(44)20-9-7-19(8-10-20)11-21(31(13-24(34)35)14-25(36)37)12-32(15-26(38)39)22-5-3-4-6-23(22)33(16-27(40)41)17-28(42)43/h7-10,18,21-23H,3-6,11-17H2,1-2H3,(H,30,44)(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43).

What are the key properties of 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylcarbamoyl)phenyl]propyl]amino]acetic acid?

2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylcarbamoyl)phenyl]propyl]amino]acetic acid has a molecular weight of 622.67 g/mol, XLogP of 0.38, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylcarbamoyl)phenyl]propyl]amino]acetic acid is sourced from PubChem (CID 129093130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).