(3R,23S,29Z,31S,33R,36S)-N-cyclopropylsulfonyl-5,21,35,37-tetraoxo-15,20-dioxa-8-thia-1,4,22,34,40-pentazahexacyclo[21.13.1.13,36.16,9.110,14.031,33]tetraconta-6,9(40),10(39),11,13,29-hexaene-33-carboxamide

C36H44N6O9S2 — CID 67960898

About (3R,23S,29Z,31S,33R,36S)-N-cyclopropylsulfonyl-5,21,35,37-tetraoxo-15,20-dioxa-8-thia-1,4,22,34,40-pentazahexacyclo[21.13.1.13,36.16,9.110,14.031,33]tetraconta-6,9(40),10(39),11,13,29-hexaene-33-carboxamide

(3R,23S,29Z,31S,33R,36S)-N-cyclopropylsulfonyl-5,21,35,37-tetraoxo-15,20-dioxa-8-thia-1,4,22,34,40-pentazahexacyclo[21.13.1.13,36.16,9.110,14.031,33]tetraconta-6,9(40),10(39),11,13,29-hexaene-33-carboxamide (PubChem CID 67960898) has the molecular formula C36H44N6O9S2 and a molecular weight of 768.91 g/mol. Its IUPAC name is (3R,23S,29Z,31S,33R,36S)-N-cyclopropylsulfonyl-5,21,35,37-tetraoxo-15,20-dioxa-8-thia-1,4,22,34,40-pentazahexacyclo[21.13.1.13,36.16,9.110,14.031,33]tetraconta-6,9(40),10(39),11,13,29-hexaene-33-carboxamide.

Molecular Properties

• Compound Name: (3R,23S,29Z,31S,33R,36S)-N-cyclopropylsulfonyl-5,21,35,37-tetraoxo-15,20-dioxa-8-thia-1,4,22,34,40-pentazahexacyclo[21.13.1.13,36.16,9.110,14.031,33]tetraconta-6,9(40),10(39),11,13,29-hexaene-33-carboxamide
• PubChem CID: 67960898
• Molecular Formula: C36H44N6O9S2
• Molecular Weight: 768.91 g/mol
• Exact Mass: 768.26
• IUPAC Name: (3R,23S,29Z,31S,33R,36S)-N-cyclopropylsulfonyl-5,21,35,37-tetraoxo-15,20-dioxa-8-thia-1,4,22,34,40-pentazahexacyclo[21.13.1.13,36.16,9.110,14.031,33]tetraconta-6,9(40),10(39),11,13,29-hexaene-33-carboxamide
• SMILES: O=C1N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@H](CN3C2=O)NC(=O)c2csc(n2)-c2cccc(c2)OCCCCO1
• InChI: InChI=1S/C36H44N6O9S2/c43-30-28-21-52-32(38-28)22-9-8-11-25(17-22)50-15-6-7-16-51-35(47)39-27-12-5-3-1-2-4-10-23-19-36(23,34(46)41-53(48,49)26-13-14-26)40-31(44)29-18-24(37-30)20-42(29)33(27)45/h4,8-11,17,21,23-24,26-27,29H,1-3,5-7,12-16,18-20H2,(H,37,43)(H,39,47)(H,40,44)(H,41,46)/b10-4-/t23-,24-,27+,29+,36-/m1/s1
• InChIKey: VMBMUVQMKVNUPQ-HAEORXGSSA-N
• XLogP: 2.78
• TPSA: 202.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.91
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,23S,29Z,31S,33R,36S)-N-cyclopropylsulfonyl-5,21,35,37-tetraoxo-15,20-dioxa-8-thia-1,4,22,34,40-pentazahexacyclo[21.13.1.13,36.16,9.110,14.031,33]tetraconta-6,9(40),10(39),11,13,29-hexaene-33-carboxamide?

The IUPAC name of (3R,23S,29Z,31S,33R,36S)-N-cyclopropylsulfonyl-5,21,35,37-tetraoxo-15,20-dioxa-8-thia-1,4,22,34,40-pentazahexacyclo[21.13.1.13,36.16,9.110,14.031,33]tetraconta-6,9(40),10(39),11,13,29-hexaene-33-carboxamide (CID 67960898) is (3R,23S,29Z,31S,33R,36S)-N-cyclopropylsulfonyl-5,21,35,37-tetraoxo-15,20-dioxa-8-thia-1,4,22,34,40-pentazahexacyclo[21.13.1.13,36.16,9.110,14.031,33]tetraconta-6,9(40),10(39),11,13,29-hexaene-33-carboxamide.

What is the SMILES notation for (3R,23S,29Z,31S,33R,36S)-N-cyclopropylsulfonyl-5,21,35,37-tetraoxo-15,20-dioxa-8-thia-1,4,22,34,40-pentazahexacyclo[21.13.1.13,36.16,9.110,14.031,33]tetraconta-6,9(40),10(39),11,13,29-hexaene-33-carboxamide?

The canonical SMILES for (3R,23S,29Z,31S,33R,36S)-N-cyclopropylsulfonyl-5,21,35,37-tetraoxo-15,20-dioxa-8-thia-1,4,22,34,40-pentazahexacyclo[21.13.1.13,36.16,9.110,14.031,33]tetraconta-6,9(40),10(39),11,13,29-hexaene-33-carboxamide is O=C1N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@H](CN3C2=O)NC(=O)c2csc(n2)-c2cccc(c2)OCCCCO1.

What is the InChIKey of (3R,23S,29Z,31S,33R,36S)-N-cyclopropylsulfonyl-5,21,35,37-tetraoxo-15,20-dioxa-8-thia-1,4,22,34,40-pentazahexacyclo[21.13.1.13,36.16,9.110,14.031,33]tetraconta-6,9(40),10(39),11,13,29-hexaene-33-carboxamide?

The InChIKey is VMBMUVQMKVNUPQ-HAEORXGSSA-N. The full InChI is InChI=1S/C36H44N6O9S2/c43-30-28-21-52-32(38-28)22-9-8-11-25(17-22)50-15-6-7-16-51-35(47)39-27-12-5-3-1-2-4-10-23-19-36(23,34(46)41-53(48,49)26-13-14-26)40-31(44)29-18-24(37-30)20-42(29)33(27)45/h4,8-11,17,21,23-24,26-27,29H,1-3,5-7,12-16,18-20H2,(H,37,43)(H,39,47)(H,40,44)(H,41,46)/b10-4-/t23-,24-,27+,29+,36-/m1/s1.

What are the key properties of (3R,23S,29Z,31S,33R,36S)-N-cyclopropylsulfonyl-5,21,35,37-tetraoxo-15,20-dioxa-8-thia-1,4,22,34,40-pentazahexacyclo[21.13.1.13,36.16,9.110,14.031,33]tetraconta-6,9(40),10(39),11,13,29-hexaene-33-carboxamide?

(3R,23S,29Z,31S,33R,36S)-N-cyclopropylsulfonyl-5,21,35,37-tetraoxo-15,20-dioxa-8-thia-1,4,22,34,40-pentazahexacyclo[21.13.1.13,36.16,9.110,14.031,33]tetraconta-6,9(40),10(39),11,13,29-hexaene-33-carboxamide has a molecular weight of 768.91 g/mol, XLogP of 2.78, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,23S,29Z,31S,33R,36S)-N-cyclopropylsulfonyl-5,21,35,37-tetraoxo-15,20-dioxa-8-thia-1,4,22,34,40-pentazahexacyclo[21.13.1.13,36.16,9.110,14.031,33]tetraconta-6,9(40),10(39),11,13,29-hexaene-33-carboxamide is sourced from PubChem (CID 67960898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).