(3S)-3-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]carbamoyl]-5-oxo-6-[[4-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]carbamothioylamino]hexanoic acid

C55H75N11O18S — CID 58232904

About (3S)-3-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]carbamoyl]-5-oxo-6-[[4-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]carbamothioylamino]hexanoic acid

(3S)-3-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]carbamoyl]-5-oxo-6-[[4-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]carbamothioylamino]hexanoic acid (PubChem CID 58232904) has the molecular formula C55H75N11O18S and a molecular weight of 1210.33 g/mol. Its IUPAC name is (3S)-3-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]carbamoyl]-5-oxo-6-[[4-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]carbamothioylamino]hexanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]carbamoyl]-5-oxo-6-[[4-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]carbamothioylamino]hexanoic acid
• PubChem CID: 58232904
• Molecular Formula: C55H75N11O18S
• Molecular Weight: 1210.33 g/mol
• Exact Mass: 1209.50
• IUPAC Name: (3S)-3-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]carbamoyl]-5-oxo-6-[[4-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]carbamothioylamino]hexanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)CNC(=S)Nc1ccc(CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C55H75N11O18S/c1-34(45(70)22-38(20-41-25-56-33-58-41)53(82)61-43(31-67)46(71)23-37(19-35-5-3-2-4-6-35)52(81)62-44(32-68)54(83)84)59-51(80)39(24-47(72)73)21-42(69)26-57-55(85)60-40-9-7-36(8-10-40)27-63-11-13-64(28-48(74)75)15-17-66(30-50(78)79)18-16-65(14-12-63)29-49(76)77/h2-10,25,33-34,37-39,43-44,67-68H,11-24,26-32H2,1H3,(H,56,58)(H,59,80)(H,61,82)(H,62,81)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,83,84)(H2,57,60,85)/t34-,37+,38+,39-,43-,44-/m0/s1
• InChIKey: BHAUFWUVUXNTIA-FEVQDOJVSA-N
• XLogP: -2.10
• TPSA: 431.17 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 34
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.33
LogP ≤ 5	-2.10
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]carbamoyl]-5-oxo-6-[[4-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]carbamothioylamino]hexanoic acid?

The IUPAC name of (3S)-3-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]carbamoyl]-5-oxo-6-[[4-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]carbamothioylamino]hexanoic acid (CID 58232904) is (3S)-3-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]carbamoyl]-5-oxo-6-[[4-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]carbamothioylamino]hexanoic acid.

What is the SMILES notation for (3S)-3-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]carbamoyl]-5-oxo-6-[[4-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]carbamothioylamino]hexanoic acid?

The canonical SMILES for (3S)-3-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]carbamoyl]-5-oxo-6-[[4-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]carbamothioylamino]hexanoic acid is C[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)CNC(=S)Nc1ccc(CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O.

What is the InChIKey of (3S)-3-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]carbamoyl]-5-oxo-6-[[4-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]carbamothioylamino]hexanoic acid?

The InChIKey is BHAUFWUVUXNTIA-FEVQDOJVSA-N. The full InChI is InChI=1S/C55H75N11O18S/c1-34(45(70)22-38(20-41-25-56-33-58-41)53(82)61-43(31-67)46(71)23-37(19-35-5-3-2-4-6-35)52(81)62-44(32-68)54(83)84)59-51(80)39(24-47(72)73)21-42(69)26-57-55(85)60-40-9-7-36(8-10-40)27-63-11-13-64(28-48(74)75)15-17-66(30-50(78)79)18-16-65(14-12-63)29-49(76)77/h2-10,25,33-34,37-39,43-44,67-68H,11-24,26-32H2,1H3,(H,56,58)(H,59,80)(H,61,82)(H,62,81)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,83,84)(H2,57,60,85)/t34-,37+,38+,39-,43-,44-/m0/s1.

What are the key properties of (3S)-3-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]carbamoyl]-5-oxo-6-[[4-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]carbamothioylamino]hexanoic acid?

(3S)-3-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]carbamoyl]-5-oxo-6-[[4-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]carbamothioylamino]hexanoic acid has a molecular weight of 1210.33 g/mol, XLogP of -2.10, 34 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]carbamoyl]-5-oxo-6-[[4-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]carbamothioylamino]hexanoic acid is sourced from PubChem (CID 58232904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).