(1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide

C38H53N5O5S — CID 143598520

About (1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide

(1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide (PubChem CID 143598520) has the molecular formula C38H53N5O5S and a molecular weight of 691.94 g/mol. Its IUPAC name is (1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide.

Molecular Properties

• Compound Name: (1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide
• PubChem CID: 143598520
• Molecular Formula: C38H53N5O5S
• Molecular Weight: 691.94 g/mol
• Exact Mass: 691.38
• IUPAC Name: (1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(C)CCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NSC1CC1
• InChI: InChI=1S/C38H53N5O5S/c1-3-28-20-38(28,36(46)41-49-30-17-18-30)40-34(44)32-19-29-22-43(32)35(45)33(26-13-8-9-14-26)39-24(2)11-6-4-5-7-12-25-15-10-16-27-21-42(23-31(25)27)37(47)48-29/h3,10,15-16,24,26,28-30,32-33,39H,1,4-9,11-14,17-23H2,2H3,(H,40,44)(H,41,46)/t24?,28-,29-,32+,33+,38-/m1/s1
• InChIKey: PBLNUAIHQZXFDK-SSOWEMIUSA-N
• XLogP: 5.14
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.94
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide?

The IUPAC name of (1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide (CID 143598520) is (1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide.

What is the SMILES notation for (1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide?

The canonical SMILES for (1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(C)CCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NSC1CC1.

What is the InChIKey of (1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide?

The InChIKey is PBLNUAIHQZXFDK-SSOWEMIUSA-N. The full InChI is InChI=1S/C38H53N5O5S/c1-3-28-20-38(28,36(46)41-49-30-17-18-30)40-34(44)32-19-29-22-43(32)35(45)33(26-13-8-9-14-26)39-24(2)11-6-4-5-7-12-25-15-10-16-27-21-42(23-31(25)27)37(47)48-29/h3,10,15-16,24,26,28-30,32-33,39H,1,4-9,11-14,17-23H2,2H3,(H,40,44)(H,41,46)/t24?,28-,29-,32+,33+,38-/m1/s1.

What are the key properties of (1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide?

(1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide has a molecular weight of 691.94 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide is sourced from PubChem (CID 143598520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).