(1R,21S,26S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-26-carboxamide

C38H55N5O9S — CID 122173813

💊View drug profile → vaniprevir
IUPAC(1R,21S,26S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-26-carboxamide
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1[C@H]2CCN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C38H55N5O9S/c1-7-25-19-38(25,33(46)41-53(49,50)26-14-15-26)40-31(44)29-28-16-18-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)17-9-8-11-23-12-10-13-24-20-42(21-27(23)24)35(48)52-28/h10,12-13,25-26,28-30H,7-9,11,14-22H2,1-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,28-,29+,30-,38-/m1/s1
InChIKeyKYLWQAGGDVJPKM-ZBVFNZHQSA-N
MW757.95 g/mol
LogP3.90
Rot. Bonds6

About (1R,21S,26S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-26-carboxamide

(1R,21S,26S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-26-carboxamide (PubChem CID 122173813) has the molecular formula C38H55N5O9S and a molecular weight of 757.95 g/mol. Its IUPAC name is (1R,21S,26S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-26-carboxamide.

Molecular Properties

Compound Name(1R,21S,26S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-26-carboxamide
PubChem CID122173813
Molecular FormulaC38H55N5O9S
Molecular Weight757.95 g/mol
Exact Mass757.37
IUPAC Name(1R,21S,26S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-26-carboxamide
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1[C@H]2CCN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C38H55N5O9S/c1-7-25-19-38(25,33(46)41-53(49,50)26-14-15-26)40-31(44)29-28-16-18-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)17-9-8-11-23-12-10-13-24-20-42(21-27(23)24)35(48)52-28/h10,12-13,25-26,28-30H,7-9,11,14-22H2,1-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,28-,29+,30-,38-/m1/s1
InChIKeyKYLWQAGGDVJPKM-ZBVFNZHQSA-N
XLogP3.90
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500757.95
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1R,21S,26S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-26-carboxamide with MolForge

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Related Compounds

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[(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11585765
(2r,6s,13ar,14ar,16as)-6-{[(Cyclopentyloxy)carbonyl]amino}-14a-[(Cyclopropylsulfonyl)carbamoyl]-5,16-Dioxooctadecahydrocyclopropa[e]pyrrolo[1,2-A][1,4]diazacyclopentadecin-2-Yl 3,4-Dihydroisoquinoline-2(1h)-Carboxylate
CID 70331242
(1R,12E,20S,23S)-20-tert-Butyl-N-((1R,2S)-1-{[(cyclopropylsulfonyl)amino]carbonyl}-2-vinylcyclopropyl)-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 15602706
(1R,12E,20S,23S)-20-Butyl-N-((1R,2S)-1-{[(cyclopropylsulfonyl)amino]carbonyl}-2-vinylcyclopropyl)-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 15947128
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 16068840
(1R,12E,20S,23S)-N-((1R,2S)-1-{[(Cyclopropylsulfonyl)amino]-carbonyl}-2-vinylcyclopropyl)-20-isopropyl-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 45273051
(4R,6S,9S,16E)-9-tert-Butyl-N-((1R,2S)-1-{[(cyclopropylsulfonyl)amino]carbonyl}-2-vinylcyclopropyl)-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[16.6.2.14,7.022,26]heptacosa-16,18(26),19,21-tetraene-6-carboxamide
CID 45378371
(1R,12E,20S,23S)-20-Cyclohexyl-N-((1R,2S)-1-{[(cyclopropylsulfonyl)amino]carbonyl}-2-vinylcyclopropyl)-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 45379206
(1R,12E,20S,23S)-N-((1R,2S)-1-{[(Cyclopropylsulfonyl)amino]-carbonyl}-2-vinylcyclopropyl)-20-(1-methylcyclohexyl)-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 45379207
(1R,12E,20S,23S)-20-Cyclopentyl-N-((1R,2S)-1-{[(cyclopropylsulfonyl)amino]carbonyl}-2-vinylcyclopropyl)-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 45379208

Frequently Asked Questions

What is the IUPAC name of (1R,21S,26S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-26-carboxamide?
The IUPAC name of (1R,21S,26S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-26-carboxamide (CID 122173813) is (1R,21S,26S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-26-carboxamide.
What is the SMILES notation for (1R,21S,26S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-26-carboxamide?
The canonical SMILES for (1R,21S,26S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-26-carboxamide is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1[C@H]2CCN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (1R,21S,26S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-26-carboxamide?
The InChIKey is KYLWQAGGDVJPKM-ZBVFNZHQSA-N. The full InChI is InChI=1S/C38H55N5O9S/c1-7-25-19-38(25,33(46)41-53(49,50)26-14-15-26)40-31(44)29-28-16-18-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)17-9-8-11-23-12-10-13-24-20-42(21-27(23)24)35(48)52-28/h10,12-13,25-26,28-30H,7-9,11,14-22H2,1-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,28-,29+,30-,38-/m1/s1.
What are the key properties of (1R,21S,26S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-26-carboxamide?
(1R,21S,26S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-26-carboxamide has a molecular weight of 757.95 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,21S,26S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-26-carboxamide is sourced from PubChem (CID 122173813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).