(3R,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide;(3R,27S,35R,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18-octaene-37-carboxamide

C80H88F4N10O18S2 — CID 159303169

About (3R,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide;(3R,27S,35R,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18-octaene-37-carboxamide

(3R,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide;(3R,27S,35R,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18-octaene-37-carboxamide (PubChem CID 159303169) has the molecular formula C80H88F4N10O18S2 and a molecular weight of 1617.76 g/mol. Its IUPAC name is (3R,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide;(3R,27S,35R,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18-octaene-37-carboxamide.

Molecular Properties

• Compound Name: (3R,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide;(3R,27S,35R,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18-octaene-37-carboxamide
• PubChem CID: 159303169
• Molecular Formula: C80H88F4N10O18S2
• Molecular Weight: 1617.76 g/mol
• Exact Mass: 1616.57
• IUPAC Name: (3R,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide;(3R,27S,35R,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18-octaene-37-carboxamide
• SMILES: O=C1N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)CC(=O)[C@@H]3C[C@H](CN3C2=O)Oc2nc3ccccc3nc2-c2cccc(c2)OCC(F)(F)CO1.O=C1N[C@H]2CCCCCCC[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)CC(=O)[C@@H]3C[C@H](CN3C2=O)Oc2nc3ccccc3nc2-c2cccc(c2)OCC(F)(F)CO1
• InChI: InChI=1S/C40H45F2N5O9S.C40H43F2N5O9S/c2*41-40(42)22-54-26-11-8-9-24(17-26)34-35(44-30-13-7-6-12-29(30)43-34)56-27-18-32-33(48)20-39(37(50)46-57(52,53)28-15-16-28)19-25(39)10-4-2-1-3-5-14-31(36(49)47(32)21-27)45-38(51)55-23-40/h6-9,11-13,17,25,27-28,31-32H,1-5,10,14-16,18-23H2,(H,45,51)(H,46,50);4,6-13,17,25,27-28,31-32H,1-3,5,14-16,18-23H2,(H,45,51)(H,46,50)/b;10-4-/t2*25-,27-,31+,32+,39-/m11/s1
• InChIKey: LBOXUAYLZUNHOL-MBAXILEWSA-N
• XLogP: 9.95
• TPSA: 366.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 6
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1617.76
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide;(3R,27S,35R,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18-octaene-37-carboxamide?

The IUPAC name of (3R,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide;(3R,27S,35R,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18-octaene-37-carboxamide (CID 159303169) is (3R,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide;(3R,27S,35R,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18-octaene-37-carboxamide.

What is the SMILES notation for (3R,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide;(3R,27S,35R,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18-octaene-37-carboxamide?

The canonical SMILES for (3R,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide;(3R,27S,35R,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18-octaene-37-carboxamide is O=C1N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)CC(=O)[C@@H]3C[C@H](CN3C2=O)Oc2nc3ccccc3nc2-c2cccc(c2)OCC(F)(F)CO1.O=C1N[C@H]2CCCCCCC[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)CC(=O)[C@@H]3C[C@H](CN3C2=O)Oc2nc3ccccc3nc2-c2cccc(c2)OCC(F)(F)CO1.

What is the InChIKey of (3R,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide;(3R,27S,35R,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18-octaene-37-carboxamide?

The InChIKey is LBOXUAYLZUNHOL-MBAXILEWSA-N. The full InChI is InChI=1S/C40H45F2N5O9S.C40H43F2N5O9S/c2*41-40(42)22-54-26-11-8-9-24(17-26)34-35(44-30-13-7-6-12-29(30)43-34)56-27-18-32-33(48)20-39(37(50)46-57(52,53)28-15-16-28)19-25(39)10-4-2-1-3-5-14-31(36(49)47(32)21-27)45-38(51)55-23-40/h6-9,11-13,17,25,27-28,31-32H,1-5,10,14-16,18-23H2,(H,45,51)(H,46,50);4,6-13,17,25,27-28,31-32H,1-3,5,14-16,18-23H2,(H,45,51)(H,46,50)/b;10-4-/t2*25-,27-,31+,32+,39-/m11/s1.

What are the key properties of (3R,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide;(3R,27S,35R,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18-octaene-37-carboxamide?

(3R,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide;(3R,27S,35R,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18-octaene-37-carboxamide has a molecular weight of 1617.76 g/mol, XLogP of 9.95, 6 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide;(3R,27S,35R,37R,40S)-N-cyclopropylsulfonyl-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18-octaene-37-carboxamide is sourced from PubChem (CID 159303169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).