(5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(oxan-4-ylmethoxy)pentan-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

C30H46N4O6S — CID 164604029

IUPAC(5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(oxan-4-ylmethoxy)pentan-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESC[C@@H](OCC1CCOCC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(C(=O)C(C)(C)C1CC1)C2)C(C)(C)O
InChIInChI=1S/C30H46N4O6S/c1-19(40-14-20-8-10-39-11-9-20)24(29(4,5)38)32-25(35)22-13-33(26(36)23-12-31-18-41-23)15-30(22)16-34(17-30)27(37)28(2,3)21-6-7-21/h12,18-22,24,38H,6-11,13-17H2,1-5H3,(H,32,35)/t19-,22+,24+/m1/s1
InChIKeyDKLUEQKWBVWLJE-UCFCWBNQSA-N
MW590.79 g/mol
LogP2.57
Rot. Bonds10

About (5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(oxan-4-ylmethoxy)pentan-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

(5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(oxan-4-ylmethoxy)pentan-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 164604029) has the molecular formula C30H46N4O6S and a molecular weight of 590.79 g/mol. Its IUPAC name is (5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(oxan-4-ylmethoxy)pentan-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

Compound Name(5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(oxan-4-ylmethoxy)pentan-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
PubChem CID164604029
Molecular FormulaC30H46N4O6S
Molecular Weight590.79 g/mol
Exact Mass590.31
IUPAC Name(5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(oxan-4-ylmethoxy)pentan-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESC[C@@H](OCC1CCOCC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(C(=O)C(C)(C)C1CC1)C2)C(C)(C)O
InChIInChI=1S/C30H46N4O6S/c1-19(40-14-20-8-10-39-11-9-20)24(29(4,5)38)32-25(35)22-13-33(26(36)23-12-31-18-41-23)15-30(22)16-34(17-30)27(37)28(2,3)21-6-7-21/h12,18-22,24,38H,6-11,13-17H2,1-5H3,(H,32,35)/t19-,22+,24+/m1/s1
InChIKeyDKLUEQKWBVWLJE-UCFCWBNQSA-N
XLogP2.57
TPSA121.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.79
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(oxan-4-ylmethoxy)pentan-3-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)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(oxan-4-ylmethoxy)pentan-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The IUPAC name of (5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(oxan-4-ylmethoxy)pentan-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 164604029) is (5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(oxan-4-ylmethoxy)pentan-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.
What is the SMILES notation for (5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(oxan-4-ylmethoxy)pentan-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The canonical SMILES for (5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(oxan-4-ylmethoxy)pentan-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is C[C@@H](OCC1CCOCC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(C(=O)C(C)(C)C1CC1)C2)C(C)(C)O.
What is the InChIKey of (5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(oxan-4-ylmethoxy)pentan-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The InChIKey is DKLUEQKWBVWLJE-UCFCWBNQSA-N. The full InChI is InChI=1S/C30H46N4O6S/c1-19(40-14-20-8-10-39-11-9-20)24(29(4,5)38)32-25(35)22-13-33(26(36)23-12-31-18-41-23)15-30(22)16-34(17-30)27(37)28(2,3)21-6-7-21/h12,18-22,24,38H,6-11,13-17H2,1-5H3,(H,32,35)/t19-,22+,24+/m1/s1.
What are the key properties of (5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(oxan-4-ylmethoxy)pentan-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
(5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(oxan-4-ylmethoxy)pentan-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 590.79 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(3S,4R)-2-hydroxy-2-methyl-4-(oxan-4-ylmethoxy)pentan-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 164604029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).