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

C48H68BrN9O16 — CID 177267450

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

(2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 177267450) has the molecular formula C48H68BrN9O16 and a molecular weight of 1107.02 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 177267450
• Molecular Formula: C48H68BrN9O16
• Molecular Weight: 1107.02 g/mol
• Exact Mass: 1105.40
• IUPAC Name: (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1ccc(Br)cc1)C(=O)CCCCNC(=O)c1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C48H68BrN9O16/c49-36-13-9-34(10-14-36)28-58(18-4-2-5-37(46(70)71)52-48(74)53-38(47(72)73)15-16-41(61)62)40(60)6-1-3-17-50-45(69)35-11-7-33(8-12-35)27-51-39(59)29-54-19-21-55(30-42(63)64)23-25-57(32-44(67)68)26-24-56(22-20-54)31-43(65)66/h7-14,37-38H,1-6,15-32H2,(H,50,69)(H,51,59)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,70,71)(H,72,73)(H2,52,53,74)/t37-,38-/m0/s1
• InChIKey: CYAKAAFZMZPICD-UWXQCODUSA-N
• XLogP: 0.71
• TPSA: 356.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.02
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 177267450) is (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

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

The canonical SMILES for (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1ccc(Br)cc1)C(=O)CCCCNC(=O)c1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)O)C(=O)O.

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

The InChIKey is CYAKAAFZMZPICD-UWXQCODUSA-N. The full InChI is InChI=1S/C48H68BrN9O16/c49-36-13-9-34(10-14-36)28-58(18-4-2-5-37(46(70)71)52-48(74)53-38(47(72)73)15-16-41(61)62)40(60)6-1-3-17-50-45(69)35-11-7-33(8-12-35)27-51-39(59)29-54-19-21-55(30-42(63)64)23-25-57(32-44(67)68)26-24-56(22-20-54)31-43(65)66/h7-14,37-38H,1-6,15-32H2,(H,50,69)(H,51,59)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,70,71)(H,72,73)(H2,52,53,74)/t37-,38-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1107.02 g/mol, XLogP of 0.71, 30 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 177267450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).