(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoyl]amino]-6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoic acid

C40H54N4O8 — CID 102315063

About (2S)-2-[[(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoyl]amino]-6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoic acid

(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoyl]amino]-6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoic acid (PubChem CID 102315063) has the molecular formula C40H54N4O8 and a molecular weight of 718.89 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoyl]amino]-6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoyl]amino]-6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoic acid
• PubChem CID: 102315063
• Molecular Formula: C40H54N4O8
• Molecular Weight: 718.89 g/mol
• Exact Mass: 718.39
• IUPAC Name: (2S)-2-[[(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoyl]amino]-6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoic acid
• SMILES: CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3)C(=O)O)[C@@H](C)CC
• InChI: InChI=1S/C40H54N4O8/c1-4-6-7-13-28-25(16-17-32(28)45)23-33(46)43-34(24(3)5-2)38(48)42-31(39(49)50)15-8-9-18-41-37(47)30-22-27-21-26-12-10-19-44-20-11-14-29(35(26)44)36(27)52-40(30)51/h6-7,21-22,24-25,28,31,34H,4-5,8-20,23H2,1-3H3,(H,41,47)(H,42,48)(H,43,46)(H,49,50)/b7-6-/t24-,25+,28-,31-,34-/m0/s1
• InChIKey: MTOMVFFHPVFWLA-LEBMMYKASA-N
• XLogP: 4.83
• TPSA: 175.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.89
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoyl]amino]-6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoyl]amino]-6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoic acid (CID 102315063) is (2S)-2-[[(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoyl]amino]-6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoyl]amino]-6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoyl]amino]-6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoic acid is CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3)C(=O)O)[C@@H](C)CC.

What is the InChIKey of (2S)-2-[[(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoyl]amino]-6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoic acid?

The InChIKey is MTOMVFFHPVFWLA-LEBMMYKASA-N. The full InChI is InChI=1S/C40H54N4O8/c1-4-6-7-13-28-25(16-17-32(28)45)23-33(46)43-34(24(3)5-2)38(48)42-31(39(49)50)15-8-9-18-41-37(47)30-22-27-21-26-12-10-19-44-20-11-14-29(35(26)44)36(27)52-40(30)51/h6-7,21-22,24-25,28,31,34H,4-5,8-20,23H2,1-3H3,(H,41,47)(H,42,48)(H,43,46)(H,49,50)/b7-6-/t24-,25+,28-,31-,34-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoyl]amino]-6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoic acid?

(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoyl]amino]-6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoic acid has a molecular weight of 718.89 g/mol, XLogP of 4.83, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoyl]amino]-6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 102315063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).