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

C32H47N5OS — CID 71066066

IUPAC5-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3H-1,3,4-thiadiazol-2-one
SMILESCC1(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](c2n[nH]c(=O)s2)C1
InChIInChI=1S/C32H47N5OS/c1-28(2)14-18-17(19(15-28)26-36-37-27(38)39-26)10-12-31(6)21(18)8-9-23-30(5)16-20-24(34-35-25(20)33)29(3,4)22(30)11-13-32(23,31)7/h8,17-19,22-23H,9-16H2,1-7H3,(H,37,38)(H3,33,34,35)/t17-,18?,19+,22?,23?,30-,31+,32+/m0/s1
InChIKeyGYOGYWOQFLCRED-SMRWNRPISA-N
MW549.83 g/mol
LogP6.98
Rot. Bonds1

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

5-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3H-1,3,4-thiadiazol-2-one (PubChem CID 71066066) has the molecular formula C32H47N5OS and a molecular weight of 549.83 g/mol. Its IUPAC name is 5-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3H-1,3,4-thiadiazol-2-one.

Molecular Properties

Compound Name5-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3H-1,3,4-thiadiazol-2-one
PubChem CID71066066
Molecular FormulaC32H47N5OS
Molecular Weight549.83 g/mol
Exact Mass549.35
IUPAC Name5-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3H-1,3,4-thiadiazol-2-one
SMILESCC1(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](c2n[nH]c(=O)s2)C1
InChIInChI=1S/C32H47N5OS/c1-28(2)14-18-17(19(15-28)26-36-37-27(38)39-26)10-12-31(6)21(18)8-9-23-30(5)16-20-24(34-35-25(20)33)29(3,4)22(30)11-13-32(23,31)7/h8,17-19,22-23H,9-16H2,1-7H3,(H,37,38)(H3,33,34,35)/t17-,18?,19+,22?,23?,30-,31+,32+/m0/s1
InChIKeyGYOGYWOQFLCRED-SMRWNRPISA-N
XLogP6.98
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.83
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3H-1,3,4-thiadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3H-1,3,4-thiadiazol-2-one?
The IUPAC name of 5-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3H-1,3,4-thiadiazol-2-one (CID 71066066) is 5-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3H-1,3,4-thiadiazol-2-one.
What is the SMILES notation for 5-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3H-1,3,4-thiadiazol-2-one?
The canonical SMILES for 5-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3H-1,3,4-thiadiazol-2-one 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](c2n[nH]c(=O)s2)C1.
What is the InChIKey of 5-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3H-1,3,4-thiadiazol-2-one?
The InChIKey is GYOGYWOQFLCRED-SMRWNRPISA-N. The full InChI is InChI=1S/C32H47N5OS/c1-28(2)14-18-17(19(15-28)26-36-37-27(38)39-26)10-12-31(6)21(18)8-9-23-30(5)16-20-24(34-35-25(20)33)29(3,4)22(30)11-13-32(23,31)7/h8,17-19,22-23H,9-16H2,1-7H3,(H,37,38)(H3,33,34,35)/t17-,18?,19+,22?,23?,30-,31+,32+/m0/s1.
What are the key properties of 5-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3H-1,3,4-thiadiazol-2-one?
5-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3H-1,3,4-thiadiazol-2-one has a molecular weight of 549.83 g/mol, XLogP of 6.98, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3H-1,3,4-thiadiazol-2-one is sourced from PubChem (CID 71066066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).