(1R,2S)-1-[2-[(3R,5S,8S)-8-cyclopentyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-2,11-dioxa-6,21-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C51H60N4O10S2 — CID 159169334

About (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclopentyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-2,11-dioxa-6,21-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

(1R,2S)-1-[2-[(3R,5S,8S)-8-cyclopentyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-2,11-dioxa-6,21-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 159169334) has the molecular formula C51H60N4O10S2 and a molecular weight of 953.19 g/mol. Its IUPAC name is (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclopentyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-2,11-dioxa-6,21-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclopentyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-2,11-dioxa-6,21-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 159169334
• Molecular Formula: C51H60N4O10S2
• Molecular Weight: 953.19 g/mol
• Exact Mass: 952.38
• IUPAC Name: (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclopentyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-2,11-dioxa-6,21-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-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)OCC(C)(C)CCCc1cc3c(cc(OCc4csc(-c5ccccc5)n4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C51H60N4O10S2/c1-5-34-25-51(34,49(59)54-67(60,61)37-17-18-37)26-42(56)41-21-36-27-55(41)48(58)38(31-12-9-10-13-31)22-46(57)64-30-50(2,3)19-11-16-33-20-39-40(23-43(33)62-4)53-45(24-44(39)65-36)63-28-35-29-66-47(52-35)32-14-7-6-8-15-32/h5-8,14-15,20,23-24,29,31,34,36-38,41H,1,9-13,16-19,21-22,25-28,30H2,2-4H3,(H,54,59)/t34-,36-,38+,41+,51-/m1/s1
• InChIKey: KLMDGQCGCUTFSF-PENOSGMCSA-N
• XLogP: 8.16
• TPSA: 180.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.19
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclopentyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-2,11-dioxa-6,21-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclopentyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-2,11-dioxa-6,21-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 159169334) is (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclopentyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-2,11-dioxa-6,21-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclopentyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-2,11-dioxa-6,21-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclopentyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-2,11-dioxa-6,21-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-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)OCC(C)(C)CCCc1cc3c(cc(OCc4csc(-c5ccccc5)n4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclopentyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-2,11-dioxa-6,21-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is KLMDGQCGCUTFSF-PENOSGMCSA-N. The full InChI is InChI=1S/C51H60N4O10S2/c1-5-34-25-51(34,49(59)54-67(60,61)37-17-18-37)26-42(56)41-21-36-27-55(41)48(58)38(31-12-9-10-13-31)22-46(57)64-30-50(2,3)19-11-16-33-20-39-40(23-43(33)62-4)53-45(24-44(39)65-36)63-28-35-29-66-47(52-35)32-14-7-6-8-15-32/h5-8,14-15,20,23-24,29,31,34,36-38,41H,1,9-13,16-19,21-22,25-28,30H2,2-4H3,(H,54,59)/t34-,36-,38+,41+,51-/m1/s1.

What are the key properties of (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclopentyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-2,11-dioxa-6,21-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

(1R,2S)-1-[2-[(3R,5S,8S)-8-cyclopentyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-2,11-dioxa-6,21-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 953.19 g/mol, XLogP of 8.16, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclopentyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-2,11-dioxa-6,21-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 159169334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).