2-[4,7-bis(carboxymethyl)-10-[2-[2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]ethoxyamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C27H45N7O10 — CID 175614422

About 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]ethoxyamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]ethoxyamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 175614422) has the molecular formula C27H45N7O10 and a molecular weight of 627.70 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]ethoxyamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]ethoxyamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 175614422
• Molecular Formula: C27H45N7O10
• Molecular Weight: 627.70 g/mol
• Exact Mass: 627.32
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]ethoxyamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCCCCNc1c(NCCONC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c(=O)c1=O
• InChI: InChI=1S/C27H45N7O10/c1-2-3-4-5-28-24-25(27(43)26(24)42)29-6-15-44-30-20(35)16-31-7-9-32(17-21(36)37)11-13-34(19-23(40)41)14-12-33(10-8-31)18-22(38)39/h28-29H,2-19H2,1H3,(H,30,35)(H,36,37)(H,38,39)(H,40,41)
• InChIKey: FNCKBMRNKQYNIA-UHFFFAOYSA-N
• XLogP: -2.18
• TPSA: 221.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.70
LogP ≤ 5	-2.18
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]ethoxyamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]ethoxyamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 175614422) is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]ethoxyamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]ethoxyamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]ethoxyamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCCCNc1c(NCCONC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c(=O)c1=O.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]ethoxyamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is FNCKBMRNKQYNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N7O10/c1-2-3-4-5-28-24-25(27(43)26(24)42)29-6-15-44-30-20(35)16-31-7-9-32(17-21(36)37)11-13-34(19-23(40)41)14-12-33(10-8-31)18-22(38)39/h28-29H,2-19H2,1H3,(H,30,35)(H,36,37)(H,38,39)(H,40,41).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]ethoxyamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]ethoxyamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 627.70 g/mol, XLogP of -2.18, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]ethoxyamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 175614422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).