2-[4,7-bis(carboxymethyl)-10-[2-[[(3S)-7-(dimethylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C25H46N6O8 — CID 177035803

About 2-[4,7-bis(carboxymethyl)-10-[2-[[(3S)-7-(dimethylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[(3S)-7-(dimethylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 177035803) has the molecular formula C25H46N6O8 and a molecular weight of 558.68 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[(3S)-7-(dimethylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[(3S)-7-(dimethylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 177035803
• Molecular Formula: C25H46N6O8
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.34
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[(3S)-7-(dimethylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(=O)[C@H](CCCCN(C)C)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C25H46N6O8/c1-20(32)21(6-4-5-7-27(2)3)26-22(33)16-28-8-10-29(17-23(34)35)12-14-31(19-25(38)39)15-13-30(11-9-28)18-24(36)37/h21H,4-19H2,1-3H3,(H,26,33)(H,34,35)(H,36,37)(H,38,39)/t21-/m0/s1
• InChIKey: WLSPFYDAMCAFHN-NRFANRHFSA-N
• XLogP: -1.73
• TPSA: 174.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	-1.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[[(3S)-7-(dimethylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(3S)-7-(dimethylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 177035803) is 2-[4,7-bis(carboxymethyl)-10-[2-[[(3S)-7-(dimethylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[(3S)-7-(dimethylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[(3S)-7-(dimethylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(=O)[C@H](CCCCN(C)C)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-[[(3S)-7-(dimethylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is WLSPFYDAMCAFHN-NRFANRHFSA-N. The full InChI is InChI=1S/C25H46N6O8/c1-20(32)21(6-4-5-7-27(2)3)26-22(33)16-28-8-10-29(17-23(34)35)12-14-31(19-25(38)39)15-13-30(11-9-28)18-24(36)37/h21H,4-19H2,1-3H3,(H,26,33)(H,34,35)(H,36,37)(H,38,39)/t21-/m0/s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[(3S)-7-(dimethylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[[(3S)-7-(dimethylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 558.68 g/mol, XLogP of -1.73, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[(3S)-7-(dimethylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 177035803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).