2-[[(2S)-2-carboxy-6-[[8-[[(1S)-1-carboxy-5-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]pentyl]amino]-8-hydroxyoctanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid

C51H82N10O19S — CID 163717836

About 2-[[(2S)-2-carboxy-6-[[8-[[(1S)-1-carboxy-5-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]pentyl]amino]-8-hydroxyoctanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid

2-[[(2S)-2-carboxy-6-[[8-[[(1S)-1-carboxy-5-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]pentyl]amino]-8-hydroxyoctanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid (PubChem CID 163717836) has the molecular formula C51H82N10O19S and a molecular weight of 1171.33 g/mol. Its IUPAC name is 2-[[(2S)-2-carboxy-6-[[8-[[(1S)-1-carboxy-5-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]pentyl]amino]-8-hydroxyoctanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-carboxy-6-[[8-[[(1S)-1-carboxy-5-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]pentyl]amino]-8-hydroxyoctanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid
• PubChem CID: 163717836
• Molecular Formula: C51H82N10O19S
• Molecular Weight: 1171.33 g/mol
• Exact Mass: 1170.55
• IUPAC Name: 2-[[(2S)-2-carboxy-6-[[8-[[(1S)-1-carboxy-5-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]pentyl]amino]-8-hydroxyoctanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid
• SMILES: C[C@@](CCCCNC(=O)CCCCCCC(O)N[C@@H](CCCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)O)(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C51H82N10O19S/c1-51(48(78)79,57-49(80)56-38(47(76)77)17-18-41(64)65)19-7-9-20-52-39(62)11-4-2-3-5-12-40(63)55-37(46(74)75)10-6-8-21-53-50(81)54-35-15-13-34(14-16-35)28-36-29-60(32-44(70)71)25-24-58(30-42(66)67)22-23-59(31-43(68)69)26-27-61(36)33-45(72)73/h13-16,36-38,40,55,63H,2-12,17-33H2,1H3,(H,52,62)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H2,53,54,81)(H2,56,57,80)/t36?,37-,38?,40?,51-/m0/s1
• InChIKey: KOXHZXGKNHXMCX-WBUFXNRYSA-N
• XLogP: 0.06
• TPSA: 437.91 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 38
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.33
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-carboxy-6-[[8-[[(1S)-1-carboxy-5-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]pentyl]amino]-8-hydroxyoctanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[(2S)-2-carboxy-6-[[8-[[(1S)-1-carboxy-5-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]pentyl]amino]-8-hydroxyoctanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid (CID 163717836) is 2-[[(2S)-2-carboxy-6-[[8-[[(1S)-1-carboxy-5-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]pentyl]amino]-8-hydroxyoctanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[(2S)-2-carboxy-6-[[8-[[(1S)-1-carboxy-5-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]pentyl]amino]-8-hydroxyoctanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[(2S)-2-carboxy-6-[[8-[[(1S)-1-carboxy-5-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]pentyl]amino]-8-hydroxyoctanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid is C[C@@](CCCCNC(=O)CCCCCCC(O)N[C@@H](CCCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)O)(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[(2S)-2-carboxy-6-[[8-[[(1S)-1-carboxy-5-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]pentyl]amino]-8-hydroxyoctanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid?

The InChIKey is KOXHZXGKNHXMCX-WBUFXNRYSA-N. The full InChI is InChI=1S/C51H82N10O19S/c1-51(48(78)79,57-49(80)56-38(47(76)77)17-18-41(64)65)19-7-9-20-52-39(62)11-4-2-3-5-12-40(63)55-37(46(74)75)10-6-8-21-53-50(81)54-35-15-13-34(14-16-35)28-36-29-60(32-44(70)71)25-24-58(30-42(66)67)22-23-59(31-43(68)69)26-27-61(36)33-45(72)73/h13-16,36-38,40,55,63H,2-12,17-33H2,1H3,(H,52,62)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H2,53,54,81)(H2,56,57,80)/t36?,37-,38?,40?,51-/m0/s1.

What are the key properties of 2-[[(2S)-2-carboxy-6-[[8-[[(1S)-1-carboxy-5-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]pentyl]amino]-8-hydroxyoctanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid?

2-[[(2S)-2-carboxy-6-[[8-[[(1S)-1-carboxy-5-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]pentyl]amino]-8-hydroxyoctanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid has a molecular weight of 1171.33 g/mol, XLogP of 0.06, 38 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-carboxy-6-[[8-[[(1S)-1-carboxy-5-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]pentyl]amino]-8-hydroxyoctanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 163717836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).