(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]-8-[[2-[[4-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5-oxooctanoic acid

C58H81N11O21 — CID 58232713

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]-8-[[2-[[4-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5-oxooctanoic 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]-8-[[2-[[4-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5-oxooctanoic acid (PubChem CID 58232713) has the molecular formula C58H81N11O21 and a molecular weight of 1268.34 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]-8-[[2-[[4-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5-oxooctanoic 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]-8-[[2-[[4-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5-oxooctanoic acid
• PubChem CID: 58232713
• Molecular Formula: C58H81N11O21
• Molecular Weight: 1268.34 g/mol
• Exact Mass: 1267.56
• 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]-8-[[2-[[4-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5-oxooctanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)CCCNc1c(NCCCC(C(=O)O)N2CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c(=O)c1=O)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/C58H81N11O21/c1-35(45(74)26-38(24-40-29-59-34-62-40)56(86)64-42(32-71)46(75)27-37(23-36-7-3-2-4-8-36)55(85)65-43(33-72)57(87)88)63-54(84)39(28-47(76)77)25-41(73)9-5-11-60-50-51(53(83)52(50)82)61-12-6-10-44(58(89)90)69-19-17-66(21-22-70)13-14-67(30-48(78)79)15-16-68(18-20-69)31-49(80)81/h2-4,7-8,22,29,34-35,37-39,42-44,60-61,71-72H,5-6,9-21,23-28,30-33H2,1H3,(H,59,62)(H,63,84)(H,64,86)(H,65,85)(H,76,77)(H,78,79)(H,80,81)(H,87,88)(H,89,90)/t35-,37+,38+,39-,42-,43-,44?/m0/s1
• InChIKey: HUQBPPJOUNNKHX-MORXNFFOSA-N
• XLogP: -3.34
• TPSA: 482.38 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 41
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.34
LogP ≤ 5	-3.34
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_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]-8-[[2-[[4-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5-oxooctanoic 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]-8-[[2-[[4-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5-oxooctanoic acid (CID 58232713) 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]-8-[[2-[[4-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5-oxooctanoic 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]-8-[[2-[[4-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5-oxooctanoic 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]-8-[[2-[[4-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5-oxooctanoic acid is C[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)CCCNc1c(NCCCC(C(=O)O)N2CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c(=O)c1=O)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]-8-[[2-[[4-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5-oxooctanoic acid?

The InChIKey is HUQBPPJOUNNKHX-MORXNFFOSA-N. The full InChI is InChI=1S/C58H81N11O21/c1-35(45(74)26-38(24-40-29-59-34-62-40)56(86)64-42(32-71)46(75)27-37(23-36-7-3-2-4-8-36)55(85)65-43(33-72)57(87)88)63-54(84)39(28-47(76)77)25-41(73)9-5-11-60-50-51(53(83)52(50)82)61-12-6-10-44(58(89)90)69-19-17-66(21-22-70)13-14-67(30-48(78)79)15-16-68(18-20-69)31-49(80)81/h2-4,7-8,22,29,34-35,37-39,42-44,60-61,71-72H,5-6,9-21,23-28,30-33H2,1H3,(H,59,62)(H,63,84)(H,64,86)(H,65,85)(H,76,77)(H,78,79)(H,80,81)(H,87,88)(H,89,90)/t35-,37+,38+,39-,42-,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]-8-[[2-[[4-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5-oxooctanoic 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]-8-[[2-[[4-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5-oxooctanoic acid has a molecular weight of 1268.34 g/mol, XLogP of -3.34, 41 rotatable bonds, 13 hydrogen bond donors, and 23 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]-8-[[2-[[4-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5-oxooctanoic acid is sourced from PubChem (CID 58232713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).