(1R,2R)-1-[2-[(3R,5S,8S,13R)-8-cyclopentyl-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C40H51N3O9S — CID 58128075

About (1R,2R)-1-[2-[(3R,5S,8S,13R)-8-cyclopentyl-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

(1R,2R)-1-[2-[(3R,5S,8S,13R)-8-cyclopentyl-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 58128075) has the molecular formula C40H51N3O9S and a molecular weight of 749.93 g/mol. Its IUPAC name is (1R,2R)-1-[2-[(3R,5S,8S,13R)-8-cyclopentyl-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2R)-1-[2-[(3R,5S,8S,13R)-8-cyclopentyl-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 58128075
• Molecular Formula: C40H51N3O9S
• Molecular Weight: 749.93 g/mol
• Exact Mass: 749.33
• IUPAC Name: (1R,2R)-1-[2-[(3R,5S,8S,13R)-8-cyclopentyl-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)CC(=O)OC[C@H](C)CCCc1cc3c(nccc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H51N3O9S/c1-4-28-20-40(28,39(47)42-53(48,49)30-12-13-30)21-34(44)33-18-29-22-43(33)38(46)32(25-9-5-6-10-25)19-36(45)51-23-24(2)8-7-11-27-16-31-26(17-35(27)50-3)14-15-41-37(31)52-29/h4,14-17,24-25,28-30,32-33H,1,5-13,18-23H2,2-3H3,(H,42,47)/t24-,28+,29-,32+,33+,40-/m1/s1
• InChIKey: NVCNDZGQKQYRES-LXQAIFFWSA-N
• XLogP: 5.06
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.93
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[2-[(3R,5S,8S,13R)-8-cyclopentyl-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of (1R,2R)-1-[2-[(3R,5S,8S,13R)-8-cyclopentyl-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 58128075) is (1R,2R)-1-[2-[(3R,5S,8S,13R)-8-cyclopentyl-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2R)-1-[2-[(3R,5S,8S,13R)-8-cyclopentyl-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for (1R,2R)-1-[2-[(3R,5S,8S,13R)-8-cyclopentyl-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[C@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)CC(=O)OC[C@H](C)CCCc1cc3c(nccc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,2R)-1-[2-[(3R,5S,8S,13R)-8-cyclopentyl-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is NVCNDZGQKQYRES-LXQAIFFWSA-N. The full InChI is InChI=1S/C40H51N3O9S/c1-4-28-20-40(28,39(47)42-53(48,49)30-12-13-30)21-34(44)33-18-29-22-43(33)38(46)32(25-9-5-6-10-25)19-36(45)51-23-24(2)8-7-11-27-16-31-26(17-35(27)50-3)14-15-41-37(31)52-29/h4,14-17,24-25,28-30,32-33H,1,5-13,18-23H2,2-3H3,(H,42,47)/t24-,28+,29-,32+,33+,40-/m1/s1.

What are the key properties of (1R,2R)-1-[2-[(3R,5S,8S,13R)-8-cyclopentyl-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

(1R,2R)-1-[2-[(3R,5S,8S,13R)-8-cyclopentyl-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 749.93 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-1-[2-[(3R,5S,8S,13R)-8-cyclopentyl-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 58128075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).