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

C41H63BrN8O14 — CID 167683886

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

4-[[5-[(4-bromophenyl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid (PubChem CID 167683886) has the molecular formula C41H63BrN8O14 and a molecular weight of 971.90 g/mol. Its IUPAC name is 4-[[5-[(4-bromophenyl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid.

Molecular Properties

• Compound Name: 4-[[5-[(4-bromophenyl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid
• PubChem CID: 167683886
• Molecular Formula: C41H63BrN8O14
• Molecular Weight: 971.90 g/mol
• Exact Mass: 970.36
• IUPAC Name: 4-[[5-[(4-bromophenyl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid
• SMILES: CC(=O)C(CCC(=O)O)NC(=O)NC(CCCCN(Cc1ccc(Br)cc1)C(=O)CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O
• InChI: InChI=1S/C41H63BrN8O14/c1-29(51)32(12-13-36(54)55)44-41(64)45-33(40(62)63)6-3-5-15-50(24-30-8-10-31(42)11-9-30)35(53)7-2-4-14-43-34(52)25-46-16-18-47(26-37(56)57)20-22-49(28-39(60)61)23-21-48(19-17-46)27-38(58)59/h8-11,32-33H,2-7,12-28H2,1H3,(H,43,52)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H2,44,45,64)
• InChIKey: FXUVPAZHRLYTFQ-UHFFFAOYSA-N
• XLogP: 0.28
• TPSA: 307.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.90
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	8
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 4-[[5-[(4-bromophenyl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid?

The IUPAC name of 4-[[5-[(4-bromophenyl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid (CID 167683886) is 4-[[5-[(4-bromophenyl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid.

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

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

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

The InChIKey is FXUVPAZHRLYTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H63BrN8O14/c1-29(51)32(12-13-36(54)55)44-41(64)45-33(40(62)63)6-3-5-15-50(24-30-8-10-31(42)11-9-30)35(53)7-2-4-14-43-34(52)25-46-16-18-47(26-37(56)57)20-22-49(28-39(60)61)23-21-48(19-17-46)27-38(58)59/h8-11,32-33H,2-7,12-28H2,1H3,(H,43,52)(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 4-[[5-[(4-bromophenyl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid?

4-[[5-[(4-bromophenyl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid has a molecular weight of 971.90 g/mol, XLogP of 0.28, 27 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(4-bromophenyl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid is sourced from PubChem (CID 167683886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).