2-[4,7-bis(carboxymethyl)-10-[2-[[4-(4-methylpentylcarbamoyl)cyclohexyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C30H54N6O8 — CID 171639916

About 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(4-methylpentylcarbamoyl)cyclohexyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[4-(4-methylpentylcarbamoyl)cyclohexyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171639916) has the molecular formula C30H54N6O8 and a molecular weight of 626.80 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(4-methylpentylcarbamoyl)cyclohexyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(4-methylpentylcarbamoyl)cyclohexyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 171639916
• Molecular Formula: C30H54N6O8
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.40
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(4-methylpentylcarbamoyl)cyclohexyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(C)CCCNC(=O)C1CCC(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1
• InChI: InChI=1S/C30H54N6O8/c1-23(2)4-3-9-31-30(44)25-7-5-24(6-8-25)18-32-26(37)19-33-10-12-34(20-27(38)39)14-16-36(22-29(42)43)17-15-35(13-11-33)21-28(40)41/h23-25H,3-22H2,1-2H3,(H,31,44)(H,32,37)(H,38,39)(H,40,41)(H,42,43)
• InChIKey: NNBQVYNAOVOOFV-UHFFFAOYSA-N
• XLogP: -0.06
• TPSA: 183.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(4-methylpentylcarbamoyl)cyclohexyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(4-methylpentylcarbamoyl)cyclohexyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171639916) is 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(4-methylpentylcarbamoyl)cyclohexyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(4-methylpentylcarbamoyl)cyclohexyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(4-methylpentylcarbamoyl)cyclohexyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)CCCNC(=O)C1CCC(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(4-methylpentylcarbamoyl)cyclohexyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is NNBQVYNAOVOOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N6O8/c1-23(2)4-3-9-31-30(44)25-7-5-24(6-8-25)18-32-26(37)19-33-10-12-34(20-27(38)39)14-16-36(22-29(42)43)17-15-35(13-11-33)21-28(40)41/h23-25H,3-22H2,1-2H3,(H,31,44)(H,32,37)(H,38,39)(H,40,41)(H,42,43).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(4-methylpentylcarbamoyl)cyclohexyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[[4-(4-methylpentylcarbamoyl)cyclohexyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 626.80 g/mol, XLogP of -0.06, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(4-methylpentylcarbamoyl)cyclohexyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171639916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).