(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-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid

C47H67N9O18 — CID 58232801

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-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]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-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid (PubChem CID 58232801) has the molecular formula C47H67N9O18 and a molecular weight of 1046.10 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-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]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-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
• PubChem CID: 58232801
• Molecular Formula: C47H67N9O18
• Molecular Weight: 1046.10 g/mol
• Exact Mass: 1045.46
• 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-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
• SMILES: C[C@H](NC(=O)C(CC(=O)O)CC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)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/C47H67N9O18/c1-29(50-44(70)33(20-40(62)63)17-35(59)22-53-7-9-54(23-41(64)65)11-13-56(25-43(68)69)14-12-55(10-8-53)24-42(66)67)38(60)18-32(16-34-21-48-28-49-34)46(72)51-36(26-57)39(61)19-31(15-30-5-3-2-4-6-30)45(71)52-37(27-58)47(73)74/h2-6,21,28-29,31-33,36-37,57-58H,7-20,22-27H2,1H3,(H,48,49)(H,50,70)(H,51,72)(H,52,71)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,73,74)/t29-,31+,32+,33?,36-,37-/m0/s1
• InChIKey: DBFJDXAVKOPHIX-LIOQJDFKSA-N
• XLogP: -3.59
• TPSA: 407.11 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.10
LogP ≤ 5	-3.59
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

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-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]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-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid (CID 58232801) 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-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]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-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]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-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid is C[C@H](NC(=O)C(CC(=O)O)CC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)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-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid?

The InChIKey is DBFJDXAVKOPHIX-LIOQJDFKSA-N. The full InChI is InChI=1S/C47H67N9O18/c1-29(50-44(70)33(20-40(62)63)17-35(59)22-53-7-9-54(23-41(64)65)11-13-56(25-43(68)69)14-12-55(10-8-53)24-42(66)67)38(60)18-32(16-34-21-48-28-49-34)46(72)51-36(26-57)39(61)19-31(15-30-5-3-2-4-6-30)45(71)52-37(27-58)47(73)74/h2-6,21,28-29,31-33,36-37,57-58H,7-20,22-27H2,1H3,(H,48,49)(H,50,70)(H,51,72)(H,52,71)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,73,74)/t29-,31+,32+,33?,36-,37-/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-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]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-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid has a molecular weight of 1046.10 g/mol, XLogP of -3.59, 31 rotatable bonds, 11 hydrogen bond donors, and 18 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-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid is sourced from PubChem (CID 58232801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).