(1R,9E,19S,22S)-19-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-6,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide

C33H45N5O8S — CID 59287087

IUPAC(1R,9E,19S,22S)-19-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-6,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide
SMILESC=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCC/C=C/c1cnccc1O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C33H45N5O8S/c1-5-22-18-33(22,30(41)37-47(43,44)24-12-13-24)36-28(39)25-17-23-20-38(25)29(40)27(32(2,3)4)35-31(42)45-16-10-8-6-7-9-11-21-19-34-15-14-26(21)46-23/h5,9,11,14-15,19,22-25,27H,1,6-8,10,12-13,16-18,20H2,2-4H3,(H,35,42)(H,36,39)(H,37,41)/b11-9+/t22-,23+,25-,27+,33+/m0/s1
InChIKeyIBSRMGHVWLGTCL-LMDIIYNYSA-N
MW671.82 g/mol
LogP2.83
Rot. Bonds6

About (1R,9E,19S,22S)-19-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-6,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide

(1R,9E,19S,22S)-19-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-6,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide (PubChem CID 59287087) has the molecular formula C33H45N5O8S and a molecular weight of 671.82 g/mol. Its IUPAC name is (1R,9E,19S,22S)-19-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-6,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide.

Molecular Properties

Compound Name(1R,9E,19S,22S)-19-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-6,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide
PubChem CID59287087
Molecular FormulaC33H45N5O8S
Molecular Weight671.82 g/mol
Exact Mass671.30
IUPAC Name(1R,9E,19S,22S)-19-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-6,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide
SMILESC=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCC/C=C/c1cnccc1O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C33H45N5O8S/c1-5-22-18-33(22,30(41)37-47(43,44)24-12-13-24)36-28(39)25-17-23-20-38(25)29(40)27(32(2,3)4)35-31(42)45-16-10-8-6-7-9-11-21-19-34-15-14-26(21)46-23/h5,9,11,14-15,19,22-25,27H,1,6-8,10,12-13,16-18,20H2,2-4H3,(H,35,42)(H,36,39)(H,37,41)/b11-9+/t22-,23+,25-,27+,33+/m0/s1
InChIKeyIBSRMGHVWLGTCL-LMDIIYNYSA-N
XLogP2.83
TPSA173.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.82
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,9E,19S,22S)-19-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-6,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide with MolForge

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Related Compounds

(1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide
CID 68589701
(1R,19S,22S)-19-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6-triene-22-carboxamide
CID 130348034
(1R,9E,19S,22S)-19-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-7-phenyl-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraene-22-carboxamide
CID 130347920
(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide
CID 90717619
(1R,12Z,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraene-25-carboxamide
CID 140548723
(12Z)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide
CID 69135797
(4R,9S)-9-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide
CID 90775472
(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
CID 24816429
(6R,8S,11S)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-5,14-dioxa-9,12-diazatricyclo[20.3.1.16,9]heptacosa-1(25),22(26),23-triene-8-carboxamide
CID 25143006
(1R,24S)-24-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,22,25-trioxo-2,12,21-trioxa-4,23,26-triazatetracyclo[24.2.1.14,7.06,11]triaconta-6,8,10-triene-27-carboxamide
CID 90297992
(1R,12E,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide
CID 45379209
(5R,7S,10S)-10-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide
CID 90778740

Frequently Asked Questions

What is the IUPAC name of (1R,9E,19S,22S)-19-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-6,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide?
The IUPAC name of (1R,9E,19S,22S)-19-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-6,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide (CID 59287087) is (1R,9E,19S,22S)-19-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-6,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide.
What is the SMILES notation for (1R,9E,19S,22S)-19-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-6,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide?
The canonical SMILES for (1R,9E,19S,22S)-19-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-6,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide is C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCC/C=C/c1cnccc1O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (1R,9E,19S,22S)-19-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-6,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide?
The InChIKey is IBSRMGHVWLGTCL-LMDIIYNYSA-N. The full InChI is InChI=1S/C33H45N5O8S/c1-5-22-18-33(22,30(41)37-47(43,44)24-12-13-24)36-28(39)25-17-23-20-38(25)29(40)27(32(2,3)4)35-31(42)45-16-10-8-6-7-9-11-21-19-34-15-14-26(21)46-23/h5,9,11,14-15,19,22-25,27H,1,6-8,10,12-13,16-18,20H2,2-4H3,(H,35,42)(H,36,39)(H,37,41)/b11-9+/t22-,23+,25-,27+,33+/m0/s1.
What are the key properties of (1R,9E,19S,22S)-19-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-6,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide?
(1R,9E,19S,22S)-19-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-6,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide has a molecular weight of 671.82 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9E,19S,22S)-19-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-6,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide is sourced from PubChem (CID 59287087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).