(5S)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2-(1,3-oxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

C28H39N5O6S — CID 170755458

IUPAC(5S)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2-(1,3-oxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESC[C@@H](OCC12CCC(CC1)OC2)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(c1ncco1)C2)C(C)(C)O
InChIInChI=1S/C28H39N5O6S/c1-18(38-15-27-6-4-19(5-7-27)39-16-27)22(26(2,3)36)31-23(34)20-11-32(24(35)21-10-29-17-40-21)12-28(20)13-33(14-28)25-30-8-9-37-25/h8-10,17-20,22,36H,4-7,11-16H2,1-3H3,(H,31,34)/t18-,19?,20+,22+,27?/m1/s1
InChIKeyGEKNAFPYFPOKBV-KAYXYGFBSA-N
MW573.72 g/mol
LogP2.33
Rot. Bonds9

About (5S)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2-(1,3-oxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

(5S)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2-(1,3-oxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 170755458) has the molecular formula C28H39N5O6S and a molecular weight of 573.72 g/mol. Its IUPAC name is (5S)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2-(1,3-oxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2-(1,3-oxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
PubChem CID170755458
Molecular FormulaC28H39N5O6S
Molecular Weight573.72 g/mol
Exact Mass573.26
IUPAC Name(5S)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2-(1,3-oxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESC[C@@H](OCC12CCC(CC1)OC2)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(c1ncco1)C2)C(C)(C)O
InChIInChI=1S/C28H39N5O6S/c1-18(38-15-27-6-4-19(5-7-27)39-16-27)22(26(2,3)36)31-23(34)20-11-32(24(35)21-10-29-17-40-21)12-28(20)13-33(14-28)25-30-8-9-37-25/h8-10,17-20,22,36H,4-7,11-16H2,1-3H3,(H,31,34)/t18-,19?,20+,22+,27?/m1/s1
InChIKeyGEKNAFPYFPOKBV-KAYXYGFBSA-N
XLogP2.33
TPSA130.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.72
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (5S)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2-(1,3-oxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2-(1,3-oxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The IUPAC name of (5S)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2-(1,3-oxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 170755458) is (5S)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2-(1,3-oxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.
What is the SMILES notation for (5S)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2-(1,3-oxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The canonical SMILES for (5S)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2-(1,3-oxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is C[C@@H](OCC12CCC(CC1)OC2)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(c1ncco1)C2)C(C)(C)O.
What is the InChIKey of (5S)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2-(1,3-oxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The InChIKey is GEKNAFPYFPOKBV-KAYXYGFBSA-N. The full InChI is InChI=1S/C28H39N5O6S/c1-18(38-15-27-6-4-19(5-7-27)39-16-27)22(26(2,3)36)31-23(34)20-11-32(24(35)21-10-29-17-40-21)12-28(20)13-33(14-28)25-30-8-9-37-25/h8-10,17-20,22,36H,4-7,11-16H2,1-3H3,(H,31,34)/t18-,19?,20+,22+,27?/m1/s1.
What are the key properties of (5S)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2-(1,3-oxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
(5S)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2-(1,3-oxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 573.72 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)pentan-3-yl]-2-(1,3-oxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 170755458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).