Vaniprevir

Name: Vaniprevir — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₈H₅₅N₅O₉S — CID 122173813

💊View drug profile → vaniprevir

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Vaniprevir

Vaniprevir (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	Vaniprevir
PubChem CID	122173813
Molecular Formula	C₃₈H₅₅N₅O₉S
Molecular Weight	757.95 g/mol
Exact Mass	757.37
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
SMILES	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
InChI	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
InChIKey	KYLWQAGGDVJPKM-ZBVFNZHQSA-N
XLogP	3.90
TPSA	180.52 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.95
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Related Compounds

Frequently Asked Questions

What is the IUPAC name of Vaniprevir?

The IUPAC name of Vaniprevir (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 Vaniprevir?

The canonical SMILES for Vaniprevir 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 Vaniprevir?

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 Vaniprevir?

Vaniprevir 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 Vaniprevir is sourced from PubChem (CID 122173813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules: M · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 122173813 — identifiers, structure, computed properties (public domain)
DrugCentral drug card 4939 — approved-drug record (CC BY-SA 4.0)

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