(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]-6-[[4-[3-carboxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]phenyl]carbamothioylamino]-5-oxohexanoic acid

C58H79N11O20S — CID 58232702

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]-6-[[4-[3-carboxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]phenyl]carbamothioylamino]-5-oxohexanoic 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]-6-[[4-[3-carboxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]phenyl]carbamothioylamino]-5-oxohexanoic acid (PubChem CID 58232702) has the molecular formula C58H79N11O20S and a molecular weight of 1282.39 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]-6-[[4-[3-carboxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]phenyl]carbamothioylamino]-5-oxohexanoic 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]-6-[[4-[3-carboxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]phenyl]carbamothioylamino]-5-oxohexanoic acid
• PubChem CID: 58232702
• Molecular Formula: C58H79N11O20S
• Molecular Weight: 1282.39 g/mol
• Exact Mass: 1281.52
• 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]-6-[[4-[3-carboxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]phenyl]carbamothioylamino]-5-oxohexanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)CNC(=S)Nc1ccc(CCC(C(=O)O)N2CCN(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/C58H79N11O20S/c1-35(47(73)24-39(22-42-27-59-34-61-42)55(85)64-44(32-70)48(74)25-38(21-37-5-3-2-4-6-37)54(84)65-45(33-71)56(86)87)62-53(83)40(26-49(75)76)23-43(72)28-60-58(90)63-41-10-7-36(8-11-41)9-12-46(57(88)89)69-19-17-67(30-51(79)80)15-13-66(29-50(77)78)14-16-68(18-20-69)31-52(81)82/h2-8,10-11,27,34-35,38-40,44-46,70-71H,9,12-26,28-33H2,1H3,(H,59,61)(H,62,83)(H,64,85)(H,65,84)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,86,87)(H,88,89)(H2,60,63,90)/t35-,38+,39+,40-,44-,45-,46?/m0/s1
• InChIKey: NNUJZECOMOWROJ-ANSUYNDASA-N
• XLogP: -2.21
• TPSA: 468.47 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 37
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.39
LogP ≤ 5	-2.21
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

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]-6-[[4-[3-carboxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]phenyl]carbamothioylamino]-5-oxohexanoic 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]-6-[[4-[3-carboxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]phenyl]carbamothioylamino]-5-oxohexanoic acid (CID 58232702) 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]-6-[[4-[3-carboxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]phenyl]carbamothioylamino]-5-oxohexanoic 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]-6-[[4-[3-carboxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]phenyl]carbamothioylamino]-5-oxohexanoic 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]-6-[[4-[3-carboxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]phenyl]carbamothioylamino]-5-oxohexanoic acid is C[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)CNC(=S)Nc1ccc(CCC(C(=O)O)N2CCN(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]-6-[[4-[3-carboxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]phenyl]carbamothioylamino]-5-oxohexanoic acid?

The InChIKey is NNUJZECOMOWROJ-ANSUYNDASA-N. The full InChI is InChI=1S/C58H79N11O20S/c1-35(47(73)24-39(22-42-27-59-34-61-42)55(85)64-44(32-70)48(74)25-38(21-37-5-3-2-4-6-37)54(84)65-45(33-71)56(86)87)62-53(83)40(26-49(75)76)23-43(72)28-60-58(90)63-41-10-7-36(8-11-41)9-12-46(57(88)89)69-19-17-67(30-51(79)80)15-13-66(29-50(77)78)14-16-68(18-20-69)31-52(81)82/h2-8,10-11,27,34-35,38-40,44-46,70-71H,9,12-26,28-33H2,1H3,(H,59,61)(H,62,83)(H,64,85)(H,65,84)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,86,87)(H,88,89)(H2,60,63,90)/t35-,38+,39+,40-,44-,45-,46?/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]-6-[[4-[3-carboxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]phenyl]carbamothioylamino]-5-oxohexanoic 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]-6-[[4-[3-carboxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]phenyl]carbamothioylamino]-5-oxohexanoic acid has a molecular weight of 1282.39 g/mol, XLogP of -2.21, 37 rotatable bonds, 14 hydrogen bond donors, and 20 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]-6-[[4-[3-carboxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]phenyl]carbamothioylamino]-5-oxohexanoic acid is sourced from PubChem (CID 58232702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).