(3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide

About (3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide

(3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide (PubChem CID 11977461) has the molecular formula C41H50N6O7S and a molecular weight of 770.95 g/mol. Its IUPAC name is (3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide.

Molecular Properties

Compound Name	(3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
PubChem CID	11977461
Molecular Formula	C41H50N6O7S
Molecular Weight	770.95 g/mol
Exact Mass	770.35
IUPAC Name	(3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
SMILES	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)NCCCCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
InChI	InChI=1S/C41H50N6O7S/c1-3-5-15-33-38(49)47-25-29(22-35(47)37(48)45-41(24-28(41)4-2)39(50)46-55(52,53)30-17-18-30)54-36-23-34(27-13-9-6-10-14-27)43-32-19-16-26(21-31(32)36)12-8-7-11-20-42-40(51)44-33/h4,6,9-10,13-14,16,19,21,23,28-30,33,35H,2-3,5,7-8,11-12,15,17-18,20,22,24-25H2,1H3,(H,45,48)(H,46,50)(H2,42,44,51)/t28-,29-,33+,35+,41-/m1/s1
InChIKey	IBNXSIIMZRODFN-VHQFTEOWSA-N
XLogP	4.50
TPSA	175.90 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	770.95
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The IUPAC name of (3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide (CID 11977461) is (3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)NCCCCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The InChIKey is IBNXSIIMZRODFN-VHQFTEOWSA-N. The full InChI is InChI=1S/C41H50N6O7S/c1-3-5-15-33-38(49)47-25-29(22-35(47)37(48)45-41(24-28(41)4-2)39(50)46-55(52,53)30-17-18-30)54-36-23-34(27-13-9-6-10-14-27)43-32-19-16-26(21-31(32)36)12-8-7-11-20-42-40(51)44-33/h4,6,9-10,13-14,16,19,21,23,28-30,33,35H,2-3,5,7-8,11-12,15,17-18,20,22,24-25H2,1H3,(H,45,48)(H,46,50)(H2,42,44,51)/t28-,29-,33+,35+,41-/m1/s1.

What are the key properties of (3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

(3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide has a molecular weight of 770.95 g/mol, XLogP of 4.50, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide is sourced from PubChem (CID 11977461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).