(3R,15E,25S,31Z,33R,35R,38S)-N-cyclopropylsulfonyl-20,20-dimethyl-23,37,39-trioxo-4,22-dioxa-1,6,24,36-tetrazahexacyclo[23.13.1.13,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,15,31-heptaene-35-carboxamide

About (3R,15E,25S,31Z,33R,35R,38S)-N-cyclopropylsulfonyl-20,20-dimethyl-23,37,39-trioxo-4,22-dioxa-1,6,24,36-tetrazahexacyclo[23.13.1.13,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,15,31-heptaene-35-carboxamide

(3R,15E,25S,31Z,33R,35R,38S)-N-cyclopropylsulfonyl-20,20-dimethyl-23,37,39-trioxo-4,22-dioxa-1,6,24,36-tetrazahexacyclo[23.13.1.13,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,15,31-heptaene-35-carboxamide (PubChem CID 25195978) has the molecular formula C40H51N5O8S and a molecular weight of 761.94 g/mol. Its IUPAC name is (3R,15E,25S,31Z,33R,35R,38S)-N-cyclopropylsulfonyl-20,20-dimethyl-23,37,39-trioxo-4,22-dioxa-1,6,24,36-tetrazahexacyclo[23.13.1.13,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,15,31-heptaene-35-carboxamide.

Molecular Properties

Compound Name	(3R,15E,25S,31Z,33R,35R,38S)-N-cyclopropylsulfonyl-20,20-dimethyl-23,37,39-trioxo-4,22-dioxa-1,6,24,36-tetrazahexacyclo[23.13.1.13,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,15,31-heptaene-35-carboxamide
PubChem CID	25195978
Molecular Formula	C40H51N5O8S
Molecular Weight	761.94 g/mol
Exact Mass	761.35
IUPAC Name	(3R,15E,25S,31Z,33R,35R,38S)-N-cyclopropylsulfonyl-20,20-dimethyl-23,37,39-trioxo-4,22-dioxa-1,6,24,36-tetrazahexacyclo[23.13.1.13,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,15,31-heptaene-35-carboxamide
SMILES	CC1(C)CCC/C=C/c2cc3ccccc3nc2O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@@H]4/C=C\CCCCC[C@H](NC(=O)OC1)C(=O)N3C2
InChI	InChI=1S/C40H51N5O8S/c1-39(2)20-12-6-7-14-27-21-26-13-10-11-16-31(26)41-35(27)53-29-22-33-34(46)43-40(37(48)44-54(50,51)30-18-19-30)23-28(40)15-8-4-3-5-9-17-32(36(47)45(33)24-29)42-38(49)52-25-39/h7-8,10-11,13-16,21,28-30,32-33H,3-6,9,12,17-20,22-25H2,1-2H3,(H,42,49)(H,43,46)(H,44,48)/b14-7+,15-8-/t28-,29+,32-,33-,40+/m0/s1
InChIKey	LYEALZXXIKXKRF-HHABRAHCSA-N
XLogP	4.90
TPSA	173.10 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	3
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	761.94
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,15E,25S,31Z,33R,35R,38S)-N-cyclopropylsulfonyl-20,20-dimethyl-23,37,39-trioxo-4,22-dioxa-1,6,24,36-tetrazahexacyclo[23.13.1.13,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,15,31-heptaene-35-carboxamide?

The IUPAC name of (3R,15E,25S,31Z,33R,35R,38S)-N-cyclopropylsulfonyl-20,20-dimethyl-23,37,39-trioxo-4,22-dioxa-1,6,24,36-tetrazahexacyclo[23.13.1.13,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,15,31-heptaene-35-carboxamide (CID 25195978) is (3R,15E,25S,31Z,33R,35R,38S)-N-cyclopropylsulfonyl-20,20-dimethyl-23,37,39-trioxo-4,22-dioxa-1,6,24,36-tetrazahexacyclo[23.13.1.13,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,15,31-heptaene-35-carboxamide.

What is the SMILES notation for (3R,15E,25S,31Z,33R,35R,38S)-N-cyclopropylsulfonyl-20,20-dimethyl-23,37,39-trioxo-4,22-dioxa-1,6,24,36-tetrazahexacyclo[23.13.1.13,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,15,31-heptaene-35-carboxamide?

The canonical SMILES for (3R,15E,25S,31Z,33R,35R,38S)-N-cyclopropylsulfonyl-20,20-dimethyl-23,37,39-trioxo-4,22-dioxa-1,6,24,36-tetrazahexacyclo[23.13.1.13,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,15,31-heptaene-35-carboxamide is CC1(C)CCC/C=C/c2cc3ccccc3nc2O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@@H]4/C=C\CCCCC[C@H](NC(=O)OC1)C(=O)N3C2.

What is the InChIKey of (3R,15E,25S,31Z,33R,35R,38S)-N-cyclopropylsulfonyl-20,20-dimethyl-23,37,39-trioxo-4,22-dioxa-1,6,24,36-tetrazahexacyclo[23.13.1.13,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,15,31-heptaene-35-carboxamide?

The InChIKey is LYEALZXXIKXKRF-HHABRAHCSA-N. The full InChI is InChI=1S/C40H51N5O8S/c1-39(2)20-12-6-7-14-27-21-26-13-10-11-16-31(26)41-35(27)53-29-22-33-34(46)43-40(37(48)44-54(50,51)30-18-19-30)23-28(40)15-8-4-3-5-9-17-32(36(47)45(33)24-29)42-38(49)52-25-39/h7-8,10-11,13-16,21,28-30,32-33H,3-6,9,12,17-20,22-25H2,1-2H3,(H,42,49)(H,43,46)(H,44,48)/b14-7+,15-8-/t28-,29+,32-,33-,40+/m0/s1.

What are the key properties of (3R,15E,25S,31Z,33R,35R,38S)-N-cyclopropylsulfonyl-20,20-dimethyl-23,37,39-trioxo-4,22-dioxa-1,6,24,36-tetrazahexacyclo[23.13.1.13,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,15,31-heptaene-35-carboxamide?

(3R,15E,25S,31Z,33R,35R,38S)-N-cyclopropylsulfonyl-20,20-dimethyl-23,37,39-trioxo-4,22-dioxa-1,6,24,36-tetrazahexacyclo[23.13.1.13,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,15,31-heptaene-35-carboxamide has a molecular weight of 761.94 g/mol, XLogP of 4.90, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,15E,25S,31Z,33R,35R,38S)-N-cyclopropylsulfonyl-20,20-dimethyl-23,37,39-trioxo-4,22-dioxa-1,6,24,36-tetrazahexacyclo[23.13.1.13,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,15,31-heptaene-35-carboxamide is sourced from PubChem (CID 25195978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).