(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxamide

C33H48N6OS2 — CID 71065961

About (1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxamide

(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxamide (PubChem CID 71065961) has the molecular formula C33H48N6OS2 and a molecular weight of 608.92 g/mol. Its IUPAC name is (1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxamide
• PubChem CID: 71065961
• Molecular Formula: C33H48N6OS2
• Molecular Weight: 608.92 g/mol
• Exact Mass: 608.33
• IUPAC Name: (1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxamide
• SMILES: CC1(C)CC2C3=CCC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@H](C(=O)Nc2n[nH]c(=S)s2)C1
• InChI: InChI=1S/C33H48N6OS2/c1-29(2)14-18-17(19(15-29)26(40)35-27-38-39-28(41)42-27)10-12-32(6)21(18)8-9-23-31(5)16-20-24(36-37-25(20)34)30(3,4)22(31)11-13-33(23,32)7/h8,17-19,22-23H,9-16H2,1-7H3,(H,39,41)(H3,34,36,37)(H,35,38,40)/t17-,18?,19+,22?,23?,31-,32+,33+/m0/s1
• InChIKey: JUSGOXMMDJYACN-YUMLZSKDSA-N
• XLogP: 7.82
• TPSA: 112.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.92
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxamide?

The IUPAC name of (1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxamide (CID 71065961) is (1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxamide.

What is the SMILES notation for (1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxamide?

The canonical SMILES for (1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxamide is CC1(C)CC2C3=CCC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@H](C(=O)Nc2n[nH]c(=S)s2)C1.

What is the InChIKey of (1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxamide?

The InChIKey is JUSGOXMMDJYACN-YUMLZSKDSA-N. The full InChI is InChI=1S/C33H48N6OS2/c1-29(2)14-18-17(19(15-29)26(40)35-27-38-39-28(41)42-27)10-12-32(6)21(18)8-9-23-31(5)16-20-24(36-37-25(20)34)30(3,4)22(31)11-13-33(23,32)7/h8,17-19,22-23H,9-16H2,1-7H3,(H,39,41)(H3,34,36,37)(H,35,38,40)/t17-,18?,19+,22?,23?,31-,32+,33+/m0/s1.

What are the key properties of (1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxamide?

(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxamide has a molecular weight of 608.92 g/mol, XLogP of 7.82, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxamide is sourced from PubChem (CID 71065961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).