(3R,5S,8S,14Z)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-21-phenyl-2,11-dioxa-6,9,20,22-tetrazatetracyclo[14.5.3.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carboxamide

C39H46N6O8S — CID 42638937

About (3R,5S,8S,14Z)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-21-phenyl-2,11-dioxa-6,9,20,22-tetrazatetracyclo[14.5.3.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carboxamide

(3R,5S,8S,14Z)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-21-phenyl-2,11-dioxa-6,9,20,22-tetrazatetracyclo[14.5.3.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carboxamide (PubChem CID 42638937) has the molecular formula C39H46N6O8S and a molecular weight of 758.90 g/mol. Its IUPAC name is (3R,5S,8S,14Z)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-21-phenyl-2,11-dioxa-6,9,20,22-tetrazatetracyclo[14.5.3.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S,14Z)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-21-phenyl-2,11-dioxa-6,9,20,22-tetrazatetracyclo[14.5.3.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carboxamide
• PubChem CID: 42638937
• Molecular Formula: C39H46N6O8S
• Molecular Weight: 758.90 g/mol
• Exact Mass: 758.31
• IUPAC Name: (3R,5S,8S,14Z)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-21-phenyl-2,11-dioxa-6,9,20,22-tetrazatetracyclo[14.5.3.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carboxamide
• SMILES: CC[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC/C=C\c1ccc3nc(-c4ccccc4)c(nc3c1)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H46N6O8S/c1-5-25-21-39(25,36(48)44-54(50,51)27-15-16-27)43-33(46)30-20-26-22-45(30)35(47)32(38(2,3)4)42-37(49)52-18-10-9-11-23-14-17-28-29(19-23)41-34(53-26)31(40-28)24-12-7-6-8-13-24/h6-9,11-14,17,19,25-27,30,32H,5,10,15-16,18,20-22H2,1-4H3,(H,42,49)(H,43,46)(H,44,48)/b11-9-/t25-,26-,30+,32-,39+/m1/s1
• InChIKey: LQRSVORORGXPHM-DYSAUADMSA-N
• XLogP: 4.10
• TPSA: 185.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	758.90
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,14Z)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-21-phenyl-2,11-dioxa-6,9,20,22-tetrazatetracyclo[14.5.3.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carboxamide?

The IUPAC name of (3R,5S,8S,14Z)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-21-phenyl-2,11-dioxa-6,9,20,22-tetrazatetracyclo[14.5.3.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carboxamide (CID 42638937) is (3R,5S,8S,14Z)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-21-phenyl-2,11-dioxa-6,9,20,22-tetrazatetracyclo[14.5.3.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S,14Z)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-21-phenyl-2,11-dioxa-6,9,20,22-tetrazatetracyclo[14.5.3.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S,14Z)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-21-phenyl-2,11-dioxa-6,9,20,22-tetrazatetracyclo[14.5.3.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carboxamide is CC[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC/C=C\c1ccc3nc(-c4ccccc4)c(nc3c1)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S,14Z)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-21-phenyl-2,11-dioxa-6,9,20,22-tetrazatetracyclo[14.5.3.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carboxamide?

The InChIKey is LQRSVORORGXPHM-DYSAUADMSA-N. The full InChI is InChI=1S/C39H46N6O8S/c1-5-25-21-39(25,36(48)44-54(50,51)27-15-16-27)43-33(46)30-20-26-22-45(30)35(47)32(38(2,3)4)42-37(49)52-18-10-9-11-23-14-17-28-29(19-23)41-34(53-26)31(40-28)24-12-7-6-8-13-24/h6-9,11-14,17,19,25-27,30,32H,5,10,15-16,18,20-22H2,1-4H3,(H,42,49)(H,43,46)(H,44,48)/b11-9-/t25-,26-,30+,32-,39+/m1/s1.

What are the key properties of (3R,5S,8S,14Z)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-21-phenyl-2,11-dioxa-6,9,20,22-tetrazatetracyclo[14.5.3.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carboxamide?

(3R,5S,8S,14Z)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-21-phenyl-2,11-dioxa-6,9,20,22-tetrazatetracyclo[14.5.3.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carboxamide has a molecular weight of 758.90 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S,14Z)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-21-phenyl-2,11-dioxa-6,9,20,22-tetrazatetracyclo[14.5.3.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carboxamide is sourced from PubChem (CID 42638937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).