(1R,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide

C41H57N5O8S — CID 46224744

IUPAC(1R,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)CC(=O)N(C(C)C)CCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C41H57N5O8S/c1-4-30-22-41(30,39(50)43-55(52,53)32-17-18-32)42-37(48)35-20-31-24-46(35)38(49)33(27-12-7-5-8-13-27)21-36(47)45(26(2)3)19-10-6-9-14-28-15-11-16-29-23-44(25-34(28)29)40(51)54-31/h4,11,15-16,26-27,30-33,35H,1,5-10,12-14,17-25H2,2-3H3,(H,42,48)(H,43,50)/t30-,31-,33+,35+,41-/m1/s1
InChIKeyBSIGFSZOULRRPO-PFJDYGHJSA-N
MW780.00 g/mol
LogP4.33
Rot. Bonds8

About (1R,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide

(1R,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide (PubChem CID 46224744) has the molecular formula C41H57N5O8S and a molecular weight of 780.00 g/mol. Its IUPAC name is (1R,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide.

Molecular Properties

Compound Name(1R,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide
PubChem CID46224744
Molecular FormulaC41H57N5O8S
Molecular Weight780.00 g/mol
Exact Mass779.39
IUPAC Name(1R,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)CC(=O)N(C(C)C)CCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C41H57N5O8S/c1-4-30-22-41(30,39(50)43-55(52,53)32-17-18-32)42-37(48)35-20-31-24-46(35)38(49)33(27-12-7-5-8-13-27)21-36(47)45(26(2)3)19-10-6-9-14-28-15-11-16-29-23-44(25-34(28)29)40(51)54-31/h4,11,15-16,26-27,30-33,35H,1,5-10,12-14,17-25H2,2-3H3,(H,42,48)(H,43,50)/t30-,31-,33+,35+,41-/m1/s1
InChIKeyBSIGFSZOULRRPO-PFJDYGHJSA-N
XLogP4.33
TPSA162.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500780.00
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide?
The IUPAC name of (1R,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide (CID 46224744) is (1R,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,22-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-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide?
The canonical SMILES for (1R,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,22-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](C1CCCCC1)CC(=O)N(C(C)C)CCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (1R,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide?
The InChIKey is BSIGFSZOULRRPO-PFJDYGHJSA-N. The full InChI is InChI=1S/C41H57N5O8S/c1-4-30-22-41(30,39(50)43-55(52,53)32-17-18-32)42-37(48)35-20-31-24-46(35)38(49)33(27-12-7-5-8-13-27)21-36(47)45(26(2)3)19-10-6-9-14-28-15-11-16-29-23-44(25-34(28)29)40(51)54-31/h4,11,15-16,26-27,30-33,35H,1,5-10,12-14,17-25H2,2-3H3,(H,42,48)(H,43,50)/t30-,31-,33+,35+,41-/m1/s1.
What are the key properties of (1R,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide?
(1R,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide has a molecular weight of 780.00 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide is sourced from PubChem (CID 46224744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).