2-[4-(carboxymethyl)-7-[[hydroxy-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol

C27H46N5O8P — CID 172624169

About 2-[4-(carboxymethyl)-7-[[hydroxy-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol

2-[4-(carboxymethyl)-7-[[hydroxy-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol (PubChem CID 172624169) has the molecular formula C27H46N5O8P and a molecular weight of 599.67 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[[hydroxy-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-7-[[hydroxy-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
• PubChem CID: 172624169
• Molecular Formula: C27H46N5O8P
• Molecular Weight: 599.67 g/mol
• Exact Mass: 599.31
• IUPAC Name: 2-[4-(carboxymethyl)-7-[[hydroxy-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
• SMILES: CC(C)NC(=O)c1ccc(CP(O)CN2CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.CO
• InChI: InChI=1S/C26H42N5O7P.CH4O/c1-21(2)27-26(37)23-5-3-22(4-6-23)19-39(38)20-31-13-8-28(15-16-32)7-9-29(17-24(33)34)10-11-30(12-14-31)18-25(35)36;1-2/h3-6,16,21,38H,7-15,17-20H2,1-2H3,(H,27,37)(H,33,34)(H,35,36);2H,1H3
• InChIKey: RPXZCUFJLGWPQJ-UHFFFAOYSA-N
• XLogP: -0.13
• TPSA: 174.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.67
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[[hydroxy-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?

The IUPAC name of 2-[4-(carboxymethyl)-7-[[hydroxy-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol (CID 172624169) is 2-[4-(carboxymethyl)-7-[[hydroxy-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol.

What is the SMILES notation for 2-[4-(carboxymethyl)-7-[[hydroxy-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?

The canonical SMILES for 2-[4-(carboxymethyl)-7-[[hydroxy-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol is CC(C)NC(=O)c1ccc(CP(O)CN2CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.CO.

What is the InChIKey of 2-[4-(carboxymethyl)-7-[[hydroxy-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?

The InChIKey is RPXZCUFJLGWPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N5O7P.CH4O/c1-21(2)27-26(37)23-5-3-22(4-6-23)19-39(38)20-31-13-8-28(15-16-32)7-9-29(17-24(33)34)10-11-30(12-14-31)18-25(35)36;1-2/h3-6,16,21,38H,7-15,17-20H2,1-2H3,(H,27,37)(H,33,34)(H,35,36);2H,1H3.

What are the key properties of 2-[4-(carboxymethyl)-7-[[hydroxy-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?

2-[4-(carboxymethyl)-7-[[hydroxy-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol has a molecular weight of 599.67 g/mol, XLogP of -0.13, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-7-[[hydroxy-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol is sourced from PubChem (CID 172624169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).