(2S)-2-[[(1S)-5-[(6-bromo-3-pyridinyl)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

C47H67BrN10O16 — CID 177267473

About (2S)-2-[[(1S)-5-[(6-bromo-3-pyridinyl)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-[(6-bromo-3-pyridinyl)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 177267473) has the molecular formula C47H67BrN10O16 and a molecular weight of 1108.01 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[(6-bromo-3-pyridinyl)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-[(6-bromo-3-pyridinyl)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: 177267473
• Molecular Formula: C47H67BrN10O16
• Molecular Weight: 1108.01 g/mol
• Exact Mass: 1106.39
• IUPAC Name: (2S)-2-[[(1S)-5-[(6-bromo-3-pyridinyl)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)nc1)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/C47H67BrN10O16/c48-37-13-9-33(26-50-37)27-58(16-4-2-5-35(45(70)71)52-47(74)53-36(46(72)73)12-14-40(61)62)39(60)6-1-3-15-49-44(69)34-10-7-32(8-11-34)25-51-38(59)28-54-17-19-55(29-41(63)64)21-23-57(31-43(67)68)24-22-56(20-18-54)30-42(65)66/h7-11,13,26,35-36H,1-6,12,14-25,27-31H2,(H,49,69)(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)/t35-,36-/m0/s1
• InChIKey: SMTYDXWHKKTWLK-ZPGRZCPFSA-N
• XLogP: 0.11
• TPSA: 369.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.01
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[(6-bromo-3-pyridinyl)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-[(6-bromo-3-pyridinyl)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 177267473) is (2S)-2-[[(1S)-5-[(6-bromo-3-pyridinyl)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-[(6-bromo-3-pyridinyl)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-[(6-bromo-3-pyridinyl)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)nc1)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-[(6-bromo-3-pyridinyl)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 SMTYDXWHKKTWLK-ZPGRZCPFSA-N. The full InChI is InChI=1S/C47H67BrN10O16/c48-37-13-9-33(26-50-37)27-58(16-4-2-5-35(45(70)71)52-47(74)53-36(46(72)73)12-14-40(61)62)39(60)6-1-3-15-49-44(69)34-10-7-32(8-11-34)25-51-38(59)28-54-17-19-55(29-41(63)64)21-23-57(31-43(67)68)24-22-56(20-18-54)30-42(65)66/h7-11,13,26,35-36H,1-6,12,14-25,27-31H2,(H,49,69)(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)/t35-,36-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-5-[(6-bromo-3-pyridinyl)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-[(6-bromo-3-pyridinyl)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 1108.01 g/mol, XLogP of 0.11, 30 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-5-[(6-bromo-3-pyridinyl)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 177267473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).