(2R,7S)-7-[[(4R,9S)-9-acetamido-4,9-dicarboxy-6-oxononanoyl]amino]-2-[3-[[2-[[(5R)-10-(1H-imidazol-5-yl)-8-oxo-5-propanoyldecyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid

C42H62N6O16 — CID 160680379

About (2R,7S)-7-[[(4R,9S)-9-acetamido-4,9-dicarboxy-6-oxononanoyl]amino]-2-[3-[[2-[[(5R)-10-(1H-imidazol-5-yl)-8-oxo-5-propanoyldecyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid

(2R,7S)-7-[[(4R,9S)-9-acetamido-4,9-dicarboxy-6-oxononanoyl]amino]-2-[3-[[2-[[(5R)-10-(1H-imidazol-5-yl)-8-oxo-5-propanoyldecyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid (PubChem CID 160680379) has the molecular formula C42H62N6O16 and a molecular weight of 906.98 g/mol. Its IUPAC name is (2R,7S)-7-[[(4R,9S)-9-acetamido-4,9-dicarboxy-6-oxononanoyl]amino]-2-[3-[[2-[[(5R)-10-(1H-imidazol-5-yl)-8-oxo-5-propanoyldecyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid.

Molecular Properties

• Compound Name: (2R,7S)-7-[[(4R,9S)-9-acetamido-4,9-dicarboxy-6-oxononanoyl]amino]-2-[3-[[2-[[(5R)-10-(1H-imidazol-5-yl)-8-oxo-5-propanoyldecyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
• PubChem CID: 160680379
• Molecular Formula: C42H62N6O16
• Molecular Weight: 906.98 g/mol
• Exact Mass: 906.42
• IUPAC Name: (2R,7S)-7-[[(4R,9S)-9-acetamido-4,9-dicarboxy-6-oxononanoyl]amino]-2-[3-[[2-[[(5R)-10-(1H-imidazol-5-yl)-8-oxo-5-propanoyldecyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
• SMILES: CCC(=O)[C@H](CCCCNC(=O)CNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CC[C@H](CC(=O)CC[C@H](NC(C)=O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)CCC(=O)CCc1cnc[nH]1
• InChI: InChI=1S/C42H62N6O16/c1-3-35(53)26(7-11-30(50)12-10-29-22-43-24-46-29)6-4-5-19-44-38(56)23-45-36(54)17-8-27(39(57)58)20-32(52)14-16-34(42(63)64)48-37(55)18-9-28(40(59)60)21-31(51)13-15-33(41(61)62)47-25(2)49/h22,24,26-28,33-34H,3-21,23H2,1-2H3,(H,43,46)(H,44,56)(H,45,54)(H,47,49)(H,48,55)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/t26-,27-,28-,33+,34+/m1/s1
• InChIKey: ROBIQIBYACHKJQ-JPISRXTRSA-N
• XLogP: 1.29
• TPSA: 362.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 37
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.98
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-7-[[(4R,9S)-9-acetamido-4,9-dicarboxy-6-oxononanoyl]amino]-2-[3-[[2-[[(5R)-10-(1H-imidazol-5-yl)-8-oxo-5-propanoyldecyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid?

The IUPAC name of (2R,7S)-7-[[(4R,9S)-9-acetamido-4,9-dicarboxy-6-oxononanoyl]amino]-2-[3-[[2-[[(5R)-10-(1H-imidazol-5-yl)-8-oxo-5-propanoyldecyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid (CID 160680379) is (2R,7S)-7-[[(4R,9S)-9-acetamido-4,9-dicarboxy-6-oxononanoyl]amino]-2-[3-[[2-[[(5R)-10-(1H-imidazol-5-yl)-8-oxo-5-propanoyldecyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid.

What is the SMILES notation for (2R,7S)-7-[[(4R,9S)-9-acetamido-4,9-dicarboxy-6-oxononanoyl]amino]-2-[3-[[2-[[(5R)-10-(1H-imidazol-5-yl)-8-oxo-5-propanoyldecyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid?

The canonical SMILES for (2R,7S)-7-[[(4R,9S)-9-acetamido-4,9-dicarboxy-6-oxononanoyl]amino]-2-[3-[[2-[[(5R)-10-(1H-imidazol-5-yl)-8-oxo-5-propanoyldecyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid is CCC(=O)[C@H](CCCCNC(=O)CNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CC[C@H](CC(=O)CC[C@H](NC(C)=O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)CCC(=O)CCc1cnc[nH]1.

What is the InChIKey of (2R,7S)-7-[[(4R,9S)-9-acetamido-4,9-dicarboxy-6-oxononanoyl]amino]-2-[3-[[2-[[(5R)-10-(1H-imidazol-5-yl)-8-oxo-5-propanoyldecyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid?

The InChIKey is ROBIQIBYACHKJQ-JPISRXTRSA-N. The full InChI is InChI=1S/C42H62N6O16/c1-3-35(53)26(7-11-30(50)12-10-29-22-43-24-46-29)6-4-5-19-44-38(56)23-45-36(54)17-8-27(39(57)58)20-32(52)14-16-34(42(63)64)48-37(55)18-9-28(40(59)60)21-31(51)13-15-33(41(61)62)47-25(2)49/h22,24,26-28,33-34H,3-21,23H2,1-2H3,(H,43,46)(H,44,56)(H,45,54)(H,47,49)(H,48,55)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/t26-,27-,28-,33+,34+/m1/s1.

What are the key properties of (2R,7S)-7-[[(4R,9S)-9-acetamido-4,9-dicarboxy-6-oxononanoyl]amino]-2-[3-[[2-[[(5R)-10-(1H-imidazol-5-yl)-8-oxo-5-propanoyldecyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid?

(2R,7S)-7-[[(4R,9S)-9-acetamido-4,9-dicarboxy-6-oxononanoyl]amino]-2-[3-[[2-[[(5R)-10-(1H-imidazol-5-yl)-8-oxo-5-propanoyldecyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid has a molecular weight of 906.98 g/mol, XLogP of 1.29, 37 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7S)-7-[[(4R,9S)-9-acetamido-4,9-dicarboxy-6-oxononanoyl]amino]-2-[3-[[2-[[(5R)-10-(1H-imidazol-5-yl)-8-oxo-5-propanoyldecyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid is sourced from PubChem (CID 160680379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).