2-[[(3R,8S)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carbonyl]amino]pent-4-enoic acid

C39H48N4O7 — CID 143323847

About 2-[[(3R,8S)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carbonyl]amino]pent-4-enoic acid

2-[[(3R,8S)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carbonyl]amino]pent-4-enoic acid (PubChem CID 143323847) has the molecular formula C39H48N4O7 and a molecular weight of 684.83 g/mol. Its IUPAC name is 2-[[(3R,8S)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carbonyl]amino]pent-4-enoic acid.

Molecular Properties

• Compound Name: 2-[[(3R,8S)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carbonyl]amino]pent-4-enoic acid
• PubChem CID: 143323847
• Molecular Formula: C39H48N4O7
• Molecular Weight: 684.83 g/mol
• Exact Mass: 684.35
• IUPAC Name: 2-[[(3R,8S)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carbonyl]amino]pent-4-enoic acid
• SMILES: C=CCC(NC(=O)C1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCCCCCCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)O
• InChI: InChI=1S/C39H48N4O7/c1-3-5-18-31-37(45)43-25-28(23-34(43)36(44)41-32(14-4-2)38(46)47)50-35-24-33(27-16-11-9-12-17-27)40-30-20-19-26(22-29(30)35)15-10-7-6-8-13-21-49-39(48)42-31/h4,9,11-12,16-17,19-20,22,24,28,31-32,34H,2-3,5-8,10,13-15,18,21,23,25H2,1H3,(H,41,44)(H,42,48)(H,46,47)/t28-,31+,32?,34?/m1/s1
• InChIKey: FGZPCCIBRCDMTO-LXRLLCKXSA-N
• XLogP: 6.19
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.83
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,8S)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carbonyl]amino]pent-4-enoic acid?

The IUPAC name of 2-[[(3R,8S)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carbonyl]amino]pent-4-enoic acid (CID 143323847) is 2-[[(3R,8S)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carbonyl]amino]pent-4-enoic acid.

What is the SMILES notation for 2-[[(3R,8S)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carbonyl]amino]pent-4-enoic acid?

The canonical SMILES for 2-[[(3R,8S)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carbonyl]amino]pent-4-enoic acid is C=CCC(NC(=O)C1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCCCCCCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)O.

What is the InChIKey of 2-[[(3R,8S)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carbonyl]amino]pent-4-enoic acid?

The InChIKey is FGZPCCIBRCDMTO-LXRLLCKXSA-N. The full InChI is InChI=1S/C39H48N4O7/c1-3-5-18-31-37(45)43-25-28(23-34(43)36(44)41-32(14-4-2)38(46)47)50-35-24-33(27-16-11-9-12-17-27)40-30-20-19-26(22-29(30)35)15-10-7-6-8-13-21-49-39(48)42-31/h4,9,11-12,16-17,19-20,22,24,28,31-32,34H,2-3,5-8,10,13-15,18,21,23,25H2,1H3,(H,41,44)(H,42,48)(H,46,47)/t28-,31+,32?,34?/m1/s1.

What are the key properties of 2-[[(3R,8S)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carbonyl]amino]pent-4-enoic acid?

2-[[(3R,8S)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carbonyl]amino]pent-4-enoic acid has a molecular weight of 684.83 g/mol, XLogP of 6.19, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R,8S)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carbonyl]amino]pent-4-enoic acid is sourced from PubChem (CID 143323847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).