(13R,15S,18S)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,32-pentazahexacyclo[25.3.1.113,16.120,23.02,11.04,9]tritriaconta-1(30),2,4,6,8,10,20(32),22,27(31),28-decaene-15-carboxamide

C39H43F2N7O6S2 — CID 135931092

About (13R,15S,18S)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,32-pentazahexacyclo[25.3.1.113,16.120,23.02,11.04,9]tritriaconta-1(30),2,4,6,8,10,20(32),22,27(31),28-decaene-15-carboxamide

(13R,15S,18S)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,32-pentazahexacyclo[25.3.1.113,16.120,23.02,11.04,9]tritriaconta-1(30),2,4,6,8,10,20(32),22,27(31),28-decaene-15-carboxamide (PubChem CID 135931092) has the molecular formula C39H43F2N7O6S2 and a molecular weight of 807.95 g/mol. Its IUPAC name is (13R,15S,18S)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,32-pentazahexacyclo[25.3.1.113,16.120,23.02,11.04,9]tritriaconta-1(30),2,4,6,8,10,20(32),22,27(31),28-decaene-15-carboxamide.

Molecular Properties

• Compound Name: (13R,15S,18S)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,32-pentazahexacyclo[25.3.1.113,16.120,23.02,11.04,9]tritriaconta-1(30),2,4,6,8,10,20(32),22,27(31),28-decaene-15-carboxamide
• PubChem CID: 135931092
• Molecular Formula: C39H43F2N7O6S2
• Molecular Weight: 807.95 g/mol
• Exact Mass: 807.27
• IUPAC Name: (13R,15S,18S)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,32-pentazahexacyclo[25.3.1.113,16.120,23.02,11.04,9]tritriaconta-1(30),2,4,6,8,10,20(32),22,27(31),28-decaene-15-carboxamide
• SMILES: CC(C)(C)[C@@H]1Nc2nc(cs2)CCCc2cccc(c2)-c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C(F)F)N(C2)C1=O
• InChI: InChI=1S/C39H43F2N7O6S2/c1-38(2,3)31-35(50)48-19-24(17-29(48)33(49)46-39(18-26(39)32(40)41)36(51)47-56(52,53)25-14-15-25)54-34-30(43-27-12-4-5-13-28(27)44-34)22-10-6-8-21(16-22)9-7-11-23-20-55-37(42-23)45-31/h4-6,8,10,12-13,16,20,24-26,29,31-32H,7,9,11,14-15,17-19H2,1-3H3,(H,42,45)(H,46,49)(H,47,51)/t24-,26+,29+,31-,39-/m1/s1
• InChIKey: AXZFYKZGGQAYTM-ZJNDMFATSA-N
• XLogP: 4.87
• TPSA: 172.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.95
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (13R,15S,18S)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,32-pentazahexacyclo[25.3.1.113,16.120,23.02,11.04,9]tritriaconta-1(30),2,4,6,8,10,20(32),22,27(31),28-decaene-15-carboxamide?

The IUPAC name of (13R,15S,18S)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,32-pentazahexacyclo[25.3.1.113,16.120,23.02,11.04,9]tritriaconta-1(30),2,4,6,8,10,20(32),22,27(31),28-decaene-15-carboxamide (CID 135931092) is (13R,15S,18S)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,32-pentazahexacyclo[25.3.1.113,16.120,23.02,11.04,9]tritriaconta-1(30),2,4,6,8,10,20(32),22,27(31),28-decaene-15-carboxamide.

What is the SMILES notation for (13R,15S,18S)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,32-pentazahexacyclo[25.3.1.113,16.120,23.02,11.04,9]tritriaconta-1(30),2,4,6,8,10,20(32),22,27(31),28-decaene-15-carboxamide?

The canonical SMILES for (13R,15S,18S)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,32-pentazahexacyclo[25.3.1.113,16.120,23.02,11.04,9]tritriaconta-1(30),2,4,6,8,10,20(32),22,27(31),28-decaene-15-carboxamide is CC(C)(C)[C@@H]1Nc2nc(cs2)CCCc2cccc(c2)-c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C(F)F)N(C2)C1=O.

What is the InChIKey of (13R,15S,18S)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,32-pentazahexacyclo[25.3.1.113,16.120,23.02,11.04,9]tritriaconta-1(30),2,4,6,8,10,20(32),22,27(31),28-decaene-15-carboxamide?

The InChIKey is AXZFYKZGGQAYTM-ZJNDMFATSA-N. The full InChI is InChI=1S/C39H43F2N7O6S2/c1-38(2,3)31-35(50)48-19-24(17-29(48)33(49)46-39(18-26(39)32(40)41)36(51)47-56(52,53)25-14-15-25)54-34-30(43-27-12-4-5-13-28(27)44-34)22-10-6-8-21(16-22)9-7-11-23-20-55-37(42-23)45-31/h4-6,8,10,12-13,16,20,24-26,29,31-32H,7,9,11,14-15,17-19H2,1-3H3,(H,42,45)(H,46,49)(H,47,51)/t24-,26+,29+,31-,39-/m1/s1.

What are the key properties of (13R,15S,18S)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,32-pentazahexacyclo[25.3.1.113,16.120,23.02,11.04,9]tritriaconta-1(30),2,4,6,8,10,20(32),22,27(31),28-decaene-15-carboxamide?

(13R,15S,18S)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,32-pentazahexacyclo[25.3.1.113,16.120,23.02,11.04,9]tritriaconta-1(30),2,4,6,8,10,20(32),22,27(31),28-decaene-15-carboxamide has a molecular weight of 807.95 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (13R,15S,18S)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,32-pentazahexacyclo[25.3.1.113,16.120,23.02,11.04,9]tritriaconta-1(30),2,4,6,8,10,20(32),22,27(31),28-decaene-15-carboxamide is sourced from PubChem (CID 135931092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).