2-[[8-[[(5S)-5-carboxy-5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-8-oxo-10-phenyl-9-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]decanoic acid

C56H83N9O16S — CID 167684672

About 2-[[8-[[(5S)-5-carboxy-5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-8-oxo-10-phenyl-9-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]decanoic acid

2-[[8-[[(5S)-5-carboxy-5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-8-oxo-10-phenyl-9-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]decanoic acid (PubChem CID 167684672) has the molecular formula C56H83N9O16S and a molecular weight of 1170.39 g/mol. Its IUPAC name is 2-[[8-[[(5S)-5-carboxy-5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-8-oxo-10-phenyl-9-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]decanoic acid.

Molecular Properties

• Compound Name: 2-[[8-[[(5S)-5-carboxy-5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-8-oxo-10-phenyl-9-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]decanoic acid
• PubChem CID: 167684672
• Molecular Formula: C56H83N9O16S
• Molecular Weight: 1170.39 g/mol
• Exact Mass: 1169.57
• IUPAC Name: 2-[[8-[[(5S)-5-carboxy-5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-8-oxo-10-phenyl-9-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]decanoic acid
• SMILES: C[C@H](CCC(=O)O)NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NC(CCCCCC(=O)C(Cc1ccccc1)NC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C56H83N9O16S/c1-38(21-26-49(69)70)58-55(81)61-44(54(79)80)17-12-13-27-57-47(67)19-10-2-3-11-20-48(68)60-43(53(77)78)16-8-5-9-18-46(66)45(33-39-14-6-4-7-15-39)62-56(82)59-41-24-22-40(23-25-41)32-42-34-64(36-51(73)74)29-28-63(35-50(71)72)30-31-65(42)37-52(75)76/h4,6-7,14-15,22-25,38,42-45H,2-3,5,8-13,16-21,26-37H2,1H3,(H,57,67)(H,60,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H2,58,61,81)(H2,59,62,82)/t38-,42?,43?,44+,45?/m1/s1
• InChIKey: ZVGCGUOQFSNIRN-NNAKXPLISA-N
• XLogP: 3.39
• TPSA: 373.98 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 39
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1170.39
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[[(5S)-5-carboxy-5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-8-oxo-10-phenyl-9-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]decanoic acid?

The IUPAC name of 2-[[8-[[(5S)-5-carboxy-5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-8-oxo-10-phenyl-9-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]decanoic acid (CID 167684672) is 2-[[8-[[(5S)-5-carboxy-5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-8-oxo-10-phenyl-9-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]decanoic acid.

What is the SMILES notation for 2-[[8-[[(5S)-5-carboxy-5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-8-oxo-10-phenyl-9-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]decanoic acid?

The canonical SMILES for 2-[[8-[[(5S)-5-carboxy-5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-8-oxo-10-phenyl-9-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]decanoic acid is C[C@H](CCC(=O)O)NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NC(CCCCCC(=O)C(Cc1ccccc1)NC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[8-[[(5S)-5-carboxy-5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-8-oxo-10-phenyl-9-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]decanoic acid?

The InChIKey is ZVGCGUOQFSNIRN-NNAKXPLISA-N. The full InChI is InChI=1S/C56H83N9O16S/c1-38(21-26-49(69)70)58-55(81)61-44(54(79)80)17-12-13-27-57-47(67)19-10-2-3-11-20-48(68)60-43(53(77)78)16-8-5-9-18-46(66)45(33-39-14-6-4-7-15-39)62-56(82)59-41-24-22-40(23-25-41)32-42-34-64(36-51(73)74)29-28-63(35-50(71)72)30-31-65(42)37-52(75)76/h4,6-7,14-15,22-25,38,42-45H,2-3,5,8-13,16-21,26-37H2,1H3,(H,57,67)(H,60,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H2,58,61,81)(H2,59,62,82)/t38-,42?,43?,44+,45?/m1/s1.

What are the key properties of 2-[[8-[[(5S)-5-carboxy-5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-8-oxo-10-phenyl-9-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]decanoic acid?

2-[[8-[[(5S)-5-carboxy-5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-8-oxo-10-phenyl-9-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]decanoic acid has a molecular weight of 1170.39 g/mol, XLogP of 3.39, 39 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-[[(5S)-5-carboxy-5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-8-oxo-10-phenyl-9-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]decanoic acid is sourced from PubChem (CID 167684672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).