2-[[5-[(4-bromophenyl)methyl-[7-oxo-8-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid

C42H64BrN7O14 — CID 158985010

About 2-[[5-[(4-bromophenyl)methyl-[7-oxo-8-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid

2-[[5-[(4-bromophenyl)methyl-[7-oxo-8-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid (PubChem CID 158985010) has the molecular formula C42H64BrN7O14 and a molecular weight of 970.91 g/mol. Its IUPAC name is 2-[[5-[(4-bromophenyl)methyl-[7-oxo-8-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid.

Molecular Properties

• Compound Name: 2-[[5-[(4-bromophenyl)methyl-[7-oxo-8-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid
• PubChem CID: 158985010
• Molecular Formula: C42H64BrN7O14
• Molecular Weight: 970.91 g/mol
• Exact Mass: 969.37
• IUPAC Name: 2-[[5-[(4-bromophenyl)methyl-[7-oxo-8-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid
• SMILES: CC(=O)CCC(NC(=O)NC(CCCCN(Cc1ccc(Br)cc1)C(=O)CCCCCC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O)C(=O)O
• InChI: InChI=1S/C42H64BrN7O14/c1-30(51)10-15-35(41(62)63)45-42(64)44-34(40(60)61)8-5-6-16-50(25-31-11-13-32(43)14-12-31)36(53)9-4-2-3-7-33(52)26-46-17-19-47(27-37(54)55)21-23-49(29-39(58)59)24-22-48(20-18-46)28-38(56)57/h11-14,34-35H,2-10,15-29H2,1H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H2,44,45,64)
• InChIKey: GYRHBZUHOUJQPG-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 295.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.91
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromophenyl)methyl-[7-oxo-8-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid?

The IUPAC name of 2-[[5-[(4-bromophenyl)methyl-[7-oxo-8-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid (CID 158985010) is 2-[[5-[(4-bromophenyl)methyl-[7-oxo-8-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid.

What is the SMILES notation for 2-[[5-[(4-bromophenyl)methyl-[7-oxo-8-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid?

The canonical SMILES for 2-[[5-[(4-bromophenyl)methyl-[7-oxo-8-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid is CC(=O)CCC(NC(=O)NC(CCCCN(Cc1ccc(Br)cc1)C(=O)CCCCCC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[5-[(4-bromophenyl)methyl-[7-oxo-8-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid?

The InChIKey is GYRHBZUHOUJQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64BrN7O14/c1-30(51)10-15-35(41(62)63)45-42(64)44-34(40(60)61)8-5-6-16-50(25-31-11-13-32(43)14-12-31)36(53)9-4-2-3-7-33(52)26-46-17-19-47(27-37(54)55)21-23-49(29-39(58)59)24-22-48(20-18-46)28-38(56)57/h11-14,34-35H,2-10,15-29H2,1H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H2,44,45,64).

What are the key properties of 2-[[5-[(4-bromophenyl)methyl-[7-oxo-8-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid?

2-[[5-[(4-bromophenyl)methyl-[7-oxo-8-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid has a molecular weight of 970.91 g/mol, XLogP of 1.52, 28 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-bromophenyl)methyl-[7-oxo-8-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid is sourced from PubChem (CID 158985010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).