2-[4,7-bis(carboxymethyl)-10-[2-(1,5-diaminopentan-3-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C21H41N7O7 — CID 24861333

About 2-[4,7-bis(carboxymethyl)-10-[2-(1,5-diaminopentan-3-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-(1,5-diaminopentan-3-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 24861333) has the molecular formula C21H41N7O7 and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-(1,5-diaminopentan-3-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-(1,5-diaminopentan-3-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 24861333
• Molecular Formula: C21H41N7O7
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.31
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-(1,5-diaminopentan-3-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: NCCC(CCN)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C21H41N7O7/c22-3-1-17(2-4-23)24-18(29)13-25-5-7-26(14-19(30)31)9-11-28(16-21(34)35)12-10-27(8-6-25)15-20(32)33/h17H,1-16,22-23H2,(H,24,29)(H,30,31)(H,32,33)(H,34,35)
• InChIKey: AKIMHZAFKUMUJD-UHFFFAOYSA-N
• XLogP: -3.36
• TPSA: 206.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-(1,5-diaminopentan-3-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-(1,5-diaminopentan-3-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 24861333) is 2-[4,7-bis(carboxymethyl)-10-[2-(1,5-diaminopentan-3-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-(1,5-diaminopentan-3-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-(1,5-diaminopentan-3-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is NCCC(CCN)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-(1,5-diaminopentan-3-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is AKIMHZAFKUMUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N7O7/c22-3-1-17(2-4-23)24-18(29)13-25-5-7-26(14-19(30)31)9-11-28(16-21(34)35)12-10-27(8-6-25)15-20(32)33/h17H,1-16,22-23H2,(H,24,29)(H,30,31)(H,32,33)(H,34,35).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-(1,5-diaminopentan-3-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-(1,5-diaminopentan-3-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 503.60 g/mol, XLogP of -3.36, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-(1,5-diaminopentan-3-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 24861333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).