2-[7-[2-[[5-[[4-[(4-bromophenyl)methyl-[6-oxo-5-(2-oxoethylcarbamoylamino)hexyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;propanoic acid

C51H82BrN9O16 — CID 145374556

About 2-[7-[2-[[5-[[4-[(4-bromophenyl)methyl-[6-oxo-5-(2-oxoethylcarbamoylamino)hexyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;propanoic acid

2-[7-[2-[[5-[[4-[(4-bromophenyl)methyl-[6-oxo-5-(2-oxoethylcarbamoylamino)hexyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;propanoic acid (PubChem CID 145374556) has the molecular formula C51H82BrN9O16 and a molecular weight of 1157.17 g/mol. Its IUPAC name is 2-[7-[2-[[5-[[4-[(4-bromophenyl)methyl-[6-oxo-5-(2-oxoethylcarbamoylamino)hexyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;propanoic acid.

Molecular Properties

• Compound Name: 2-[7-[2-[[5-[[4-[(4-bromophenyl)methyl-[6-oxo-5-(2-oxoethylcarbamoylamino)hexyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;propanoic acid
• PubChem CID: 145374556
• Molecular Formula: C51H82BrN9O16
• Molecular Weight: 1157.17 g/mol
• Exact Mass: 1155.51
• IUPAC Name: 2-[7-[2-[[5-[[4-[(4-bromophenyl)methyl-[6-oxo-5-(2-oxoethylcarbamoylamino)hexyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;propanoic acid
• SMILES: CCC(=O)O.CO.CO.CO.O=CCNC(=O)NC(C=O)CCCCN(Cc1ccc(Br)cc1)C(=O)c1ccc(CNC(=O)CCCCNC(=O)CN2CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
• InChI: InChI=1S/C45H64BrN9O11.C3H6O2.3CH4O/c46-38-13-9-36(10-14-38)30-55(17-4-2-5-39(34-58)50-45(66)48-16-27-56)44(65)37-11-7-35(8-12-37)29-49-40(59)6-1-3-15-47-41(60)31-52-20-18-51(26-28-57)19-21-53(32-42(61)62)24-25-54(23-22-52)33-43(63)64;1-2-3(4)5;3*1-2/h7-14,27-28,34,39H,1-6,15-26,29-33H2,(H,47,60)(H,49,59)(H,61,62)(H,63,64)(H2,48,50,66);2H2,1H3,(H,4,5);3*2H,1H3
• InChIKey: DRKDQBFMIWKIII-UHFFFAOYSA-N
• XLogP: 0.13
• TPSA: 356.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.17
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-[[5-[[4-[(4-bromophenyl)methyl-[6-oxo-5-(2-oxoethylcarbamoylamino)hexyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;propanoic acid?

The IUPAC name of 2-[7-[2-[[5-[[4-[(4-bromophenyl)methyl-[6-oxo-5-(2-oxoethylcarbamoylamino)hexyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;propanoic acid (CID 145374556) is 2-[7-[2-[[5-[[4-[(4-bromophenyl)methyl-[6-oxo-5-(2-oxoethylcarbamoylamino)hexyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;propanoic acid.

What is the SMILES notation for 2-[7-[2-[[5-[[4-[(4-bromophenyl)methyl-[6-oxo-5-(2-oxoethylcarbamoylamino)hexyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;propanoic acid?

The canonical SMILES for 2-[7-[2-[[5-[[4-[(4-bromophenyl)methyl-[6-oxo-5-(2-oxoethylcarbamoylamino)hexyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;propanoic acid is CCC(=O)O.CO.CO.CO.O=CCNC(=O)NC(C=O)CCCCN(Cc1ccc(Br)cc1)C(=O)c1ccc(CNC(=O)CCCCNC(=O)CN2CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.

What is the InChIKey of 2-[7-[2-[[5-[[4-[(4-bromophenyl)methyl-[6-oxo-5-(2-oxoethylcarbamoylamino)hexyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;propanoic acid?

The InChIKey is DRKDQBFMIWKIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64BrN9O11.C3H6O2.3CH4O/c46-38-13-9-36(10-14-38)30-55(17-4-2-5-39(34-58)50-45(66)48-16-27-56)44(65)37-11-7-35(8-12-37)29-49-40(59)6-1-3-15-47-41(60)31-52-20-18-51(26-28-57)19-21-53(32-42(61)62)24-25-54(23-22-52)33-43(63)64;1-2-3(4)5;3*1-2/h7-14,27-28,34,39H,1-6,15-26,29-33H2,(H,47,60)(H,49,59)(H,61,62)(H,63,64)(H2,48,50,66);2H2,1H3,(H,4,5);3*2H,1H3.

What are the key properties of 2-[7-[2-[[5-[[4-[(4-bromophenyl)methyl-[6-oxo-5-(2-oxoethylcarbamoylamino)hexyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;propanoic acid?

2-[7-[2-[[5-[[4-[(4-bromophenyl)methyl-[6-oxo-5-(2-oxoethylcarbamoylamino)hexyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;propanoic acid has a molecular weight of 1157.17 g/mol, XLogP of 0.13, 28 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[2-[[5-[[4-[(4-bromophenyl)methyl-[6-oxo-5-(2-oxoethylcarbamoylamino)hexyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;propanoic acid is sourced from PubChem (CID 145374556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).