(3R,17E,24S,30E,32S,34S)-N-cyclopropylsulfonyl-19,19-difluoro-22,36,39-trioxo-4,21-dioxa-1,6,13,23,35-pentazahexacyclo[22.14.1.03,37.05,14.07,12.032,34]nonatriaconta-5,7,9,11,13,17,30-heptaene-34-carboxamide

About (3R,17E,24S,30E,32S,34S)-N-cyclopropylsulfonyl-19,19-difluoro-22,36,39-trioxo-4,21-dioxa-1,6,13,23,35-pentazahexacyclo[22.14.1.03,37.05,14.07,12.032,34]nonatriaconta-5,7,9,11,13,17,30-heptaene-34-carboxamide

(3R,17E,24S,30E,32S,34S)-N-cyclopropylsulfonyl-19,19-difluoro-22,36,39-trioxo-4,21-dioxa-1,6,13,23,35-pentazahexacyclo[22.14.1.03,37.05,14.07,12.032,34]nonatriaconta-5,7,9,11,13,17,30-heptaene-34-carboxamide (PubChem CID 52916991) has the molecular formula C36H42F2N6O8S and a molecular weight of 756.83 g/mol. Its IUPAC name is (3R,17E,24S,30E,32S,34S)-N-cyclopropylsulfonyl-19,19-difluoro-22,36,39-trioxo-4,21-dioxa-1,6,13,23,35-pentazahexacyclo[22.14.1.03,37.05,14.07,12.032,34]nonatriaconta-5,7,9,11,13,17,30-heptaene-34-carboxamide.

Molecular Properties

Compound Name	(3R,17E,24S,30E,32S,34S)-N-cyclopropylsulfonyl-19,19-difluoro-22,36,39-trioxo-4,21-dioxa-1,6,13,23,35-pentazahexacyclo[22.14.1.03,37.05,14.07,12.032,34]nonatriaconta-5,7,9,11,13,17,30-heptaene-34-carboxamide
PubChem CID	52916991
Molecular Formula	C36H42F2N6O8S
Molecular Weight	756.83 g/mol
Exact Mass	756.28
IUPAC Name	(3R,17E,24S,30E,32S,34S)-N-cyclopropylsulfonyl-19,19-difluoro-22,36,39-trioxo-4,21-dioxa-1,6,13,23,35-pentazahexacyclo[22.14.1.03,37.05,14.07,12.032,34]nonatriaconta-5,7,9,11,13,17,30-heptaene-34-carboxamide
SMILES	O=C1NC2CCCCC/C=C\C3CC3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3CN(CC3Oc3nc4ccccc4nc3CC/C=C\C(F)(F)CO1)C2=O
InChI	InChI=1S/C36H42F2N6O8S/c37-35(38)17-9-8-13-27-31(40-26-12-7-6-11-25(26)39-27)52-29-20-44-19-24(29)30(45)42-36(33(47)43-53(49,50)23-15-16-23)18-22(36)10-4-2-1-3-5-14-28(32(44)46)41-34(48)51-21-35/h4,6-7,9-12,17,22-24,28-29H,1-3,5,8,13-16,18-21H2,(H,41,48)(H,42,45)(H,43,47)/b10-4+,17-9?
InChIKey	HNOBZXFSNGJHCW-AEVARELWSA-N
XLogP	3.07
TPSA	185.99 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	3
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.83
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,17E,24S,30E,32S,34S)-N-cyclopropylsulfonyl-19,19-difluoro-22,36,39-trioxo-4,21-dioxa-1,6,13,23,35-pentazahexacyclo[22.14.1.03,37.05,14.07,12.032,34]nonatriaconta-5,7,9,11,13,17,30-heptaene-34-carboxamide?

The IUPAC name of (3R,17E,24S,30E,32S,34S)-N-cyclopropylsulfonyl-19,19-difluoro-22,36,39-trioxo-4,21-dioxa-1,6,13,23,35-pentazahexacyclo[22.14.1.03,37.05,14.07,12.032,34]nonatriaconta-5,7,9,11,13,17,30-heptaene-34-carboxamide (CID 52916991) is (3R,17E,24S,30E,32S,34S)-N-cyclopropylsulfonyl-19,19-difluoro-22,36,39-trioxo-4,21-dioxa-1,6,13,23,35-pentazahexacyclo[22.14.1.03,37.05,14.07,12.032,34]nonatriaconta-5,7,9,11,13,17,30-heptaene-34-carboxamide.

What is the SMILES notation for (3R,17E,24S,30E,32S,34S)-N-cyclopropylsulfonyl-19,19-difluoro-22,36,39-trioxo-4,21-dioxa-1,6,13,23,35-pentazahexacyclo[22.14.1.03,37.05,14.07,12.032,34]nonatriaconta-5,7,9,11,13,17,30-heptaene-34-carboxamide?

The canonical SMILES for (3R,17E,24S,30E,32S,34S)-N-cyclopropylsulfonyl-19,19-difluoro-22,36,39-trioxo-4,21-dioxa-1,6,13,23,35-pentazahexacyclo[22.14.1.03,37.05,14.07,12.032,34]nonatriaconta-5,7,9,11,13,17,30-heptaene-34-carboxamide is O=C1NC2CCCCC/C=C\C3CC3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3CN(CC3Oc3nc4ccccc4nc3CC/C=C\C(F)(F)CO1)C2=O.

What is the InChIKey of (3R,17E,24S,30E,32S,34S)-N-cyclopropylsulfonyl-19,19-difluoro-22,36,39-trioxo-4,21-dioxa-1,6,13,23,35-pentazahexacyclo[22.14.1.03,37.05,14.07,12.032,34]nonatriaconta-5,7,9,11,13,17,30-heptaene-34-carboxamide?

The InChIKey is HNOBZXFSNGJHCW-AEVARELWSA-N. The full InChI is InChI=1S/C36H42F2N6O8S/c37-35(38)17-9-8-13-27-31(40-26-12-7-6-11-25(26)39-27)52-29-20-44-19-24(29)30(45)42-36(33(47)43-53(49,50)23-15-16-23)18-22(36)10-4-2-1-3-5-14-28(32(44)46)41-34(48)51-21-35/h4,6-7,9-12,17,22-24,28-29H,1-3,5,8,13-16,18-21H2,(H,41,48)(H,42,45)(H,43,47)/b10-4+,17-9?.

What are the key properties of (3R,17E,24S,30E,32S,34S)-N-cyclopropylsulfonyl-19,19-difluoro-22,36,39-trioxo-4,21-dioxa-1,6,13,23,35-pentazahexacyclo[22.14.1.03,37.05,14.07,12.032,34]nonatriaconta-5,7,9,11,13,17,30-heptaene-34-carboxamide?

(3R,17E,24S,30E,32S,34S)-N-cyclopropylsulfonyl-19,19-difluoro-22,36,39-trioxo-4,21-dioxa-1,6,13,23,35-pentazahexacyclo[22.14.1.03,37.05,14.07,12.032,34]nonatriaconta-5,7,9,11,13,17,30-heptaene-34-carboxamide has a molecular weight of 756.83 g/mol, XLogP of 3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,17E,24S,30E,32S,34S)-N-cyclopropylsulfonyl-19,19-difluoro-22,36,39-trioxo-4,21-dioxa-1,6,13,23,35-pentazahexacyclo[22.14.1.03,37.05,14.07,12.032,34]nonatriaconta-5,7,9,11,13,17,30-heptaene-34-carboxamide is sourced from PubChem (CID 52916991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).