(4S,7S,9R,21E)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,26-dioxa-1,3,6,12-tetrazapentacyclo[25.2.2.16,9.011,20.013,18]dotriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide

C43H56N6O9S — CID 71459425

IUPAC(4S,7S,9R,21E)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,26-dioxa-1,3,6,12-tetrazapentacyclo[25.2.2.16,9.011,20.013,18]dotriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CCC(CC1)OCCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C43H56N6O9S/c1-3-30-25-43(30,41(52)47-59(54,55)34-15-16-34)46-38(50)36-24-33-26-49(36)40(51)37(27-10-6-4-7-11-27)45-42(53)48-19-17-31(18-20-48)57-21-9-5-8-12-29-22-28-13-14-32(56-2)23-35(28)44-39(29)58-33/h3,8,12-14,22-23,27,30-31,33-34,36-37H,1,4-7,9-11,15-21,24-26H2,2H3,(H,45,53)(H,46,50)(H,47,52)/b12-8+/t30-,33-,36+,37+,43-/m1/s1
InChIKeyWQSVAGOHZLUGGP-AVCDYGDRSA-N
MW833.02 g/mol
LogP4.21
Rot. Bonds8

About (4S,7S,9R,21E)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,26-dioxa-1,3,6,12-tetrazapentacyclo[25.2.2.16,9.011,20.013,18]dotriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide

(4S,7S,9R,21E)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,26-dioxa-1,3,6,12-tetrazapentacyclo[25.2.2.16,9.011,20.013,18]dotriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide (PubChem CID 71459425) has the molecular formula C43H56N6O9S and a molecular weight of 833.02 g/mol. Its IUPAC name is (4S,7S,9R,21E)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,26-dioxa-1,3,6,12-tetrazapentacyclo[25.2.2.16,9.011,20.013,18]dotriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide.

Molecular Properties

Compound Name(4S,7S,9R,21E)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,26-dioxa-1,3,6,12-tetrazapentacyclo[25.2.2.16,9.011,20.013,18]dotriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide
PubChem CID71459425
Molecular FormulaC43H56N6O9S
Molecular Weight833.02 g/mol
Exact Mass832.38
IUPAC Name(4S,7S,9R,21E)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,26-dioxa-1,3,6,12-tetrazapentacyclo[25.2.2.16,9.011,20.013,18]dotriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CCC(CC1)OCCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C43H56N6O9S/c1-3-30-25-43(30,41(52)47-59(54,55)34-15-16-34)46-38(50)36-24-33-26-49(36)40(51)37(27-10-6-4-7-11-27)45-42(53)48-19-17-31(18-20-48)57-21-9-5-8-12-29-22-28-13-14-32(56-2)23-35(28)44-39(29)58-33/h3,8,12-14,22-23,27,30-31,33-34,36-37H,1,4-7,9-11,15-21,24-26H2,2H3,(H,45,53)(H,46,50)(H,47,52)/b12-8+/t30-,33-,36+,37+,43-/m1/s1
InChIKeyWQSVAGOHZLUGGP-AVCDYGDRSA-N
XLogP4.21
TPSA185.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500833.02
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,7S,9R,21E)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,26-dioxa-1,3,6,12-tetrazapentacyclo[25.2.2.16,9.011,20.013,18]dotriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,9R,21E)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,26-dioxa-1,3,6,12-tetrazapentacyclo[25.2.2.16,9.011,20.013,18]dotriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide?
The IUPAC name of (4S,7S,9R,21E)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,26-dioxa-1,3,6,12-tetrazapentacyclo[25.2.2.16,9.011,20.013,18]dotriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide (CID 71459425) is (4S,7S,9R,21E)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,26-dioxa-1,3,6,12-tetrazapentacyclo[25.2.2.16,9.011,20.013,18]dotriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide.
What is the SMILES notation for (4S,7S,9R,21E)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,26-dioxa-1,3,6,12-tetrazapentacyclo[25.2.2.16,9.011,20.013,18]dotriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide?
The canonical SMILES for (4S,7S,9R,21E)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,26-dioxa-1,3,6,12-tetrazapentacyclo[25.2.2.16,9.011,20.013,18]dotriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CCC(CC1)OCCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (4S,7S,9R,21E)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,26-dioxa-1,3,6,12-tetrazapentacyclo[25.2.2.16,9.011,20.013,18]dotriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide?
The InChIKey is WQSVAGOHZLUGGP-AVCDYGDRSA-N. The full InChI is InChI=1S/C43H56N6O9S/c1-3-30-25-43(30,41(52)47-59(54,55)34-15-16-34)46-38(50)36-24-33-26-49(36)40(51)37(27-10-6-4-7-11-27)45-42(53)48-19-17-31(18-20-48)57-21-9-5-8-12-29-22-28-13-14-32(56-2)23-35(28)44-39(29)58-33/h3,8,12-14,22-23,27,30-31,33-34,36-37H,1,4-7,9-11,15-21,24-26H2,2H3,(H,45,53)(H,46,50)(H,47,52)/b12-8+/t30-,33-,36+,37+,43-/m1/s1.
What are the key properties of (4S,7S,9R,21E)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,26-dioxa-1,3,6,12-tetrazapentacyclo[25.2.2.16,9.011,20.013,18]dotriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide?
(4S,7S,9R,21E)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,26-dioxa-1,3,6,12-tetrazapentacyclo[25.2.2.16,9.011,20.013,18]dotriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide has a molecular weight of 833.02 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,9R,21E)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,26-dioxa-1,3,6,12-tetrazapentacyclo[25.2.2.16,9.011,20.013,18]dotriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide is sourced from PubChem (CID 71459425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).