N-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

C32H47N5O6S — CID 171594097

IUPACN-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESC[C@@H](OCC1CCCCC1)[C@H](NC(=O)C1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCOCC1
InChIInChI=1S/C32H47N5O6S/c1-21(43-16-22-7-5-4-6-8-22)26(30(41)35-9-11-42-12-10-35)34-27(38)24-15-36(29(40)25-14-33-20-44-25)17-32(24)18-37(19-32)28(39)23-13-31(23,2)3/h14,20-24,26H,4-13,15-19H2,1-3H3,(H,34,38)/t21-,23-,24?,26+/m1/s1
InChIKeyNGKYDOYICDCFRF-NZMKUBJDSA-N
MW629.82 g/mol
LogP2.42
Rot. Bonds9

About N-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

N-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 171594097) has the molecular formula C32H47N5O6S and a molecular weight of 629.82 g/mol. Its IUPAC name is N-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
PubChem CID171594097
Molecular FormulaC32H47N5O6S
Molecular Weight629.82 g/mol
Exact Mass629.32
IUPAC NameN-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESC[C@@H](OCC1CCCCC1)[C@H](NC(=O)C1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCOCC1
InChIInChI=1S/C32H47N5O6S/c1-21(43-16-22-7-5-4-6-8-22)26(30(41)35-9-11-42-12-10-35)34-27(38)24-15-36(29(40)25-14-33-20-44-25)17-32(24)18-37(19-32)28(39)23-13-31(23,2)3/h14,20-24,26H,4-13,15-19H2,1-3H3,(H,34,38)/t21-,23-,24?,26+/m1/s1
InChIKeyNGKYDOYICDCFRF-NZMKUBJDSA-N
XLogP2.42
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.82
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-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 N-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The IUPAC name of N-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 171594097) is N-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is C[C@@H](OCC1CCCCC1)[C@H](NC(=O)C1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCOCC1.
What is the InChIKey of N-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The InChIKey is NGKYDOYICDCFRF-NZMKUBJDSA-N. The full InChI is InChI=1S/C32H47N5O6S/c1-21(43-16-22-7-5-4-6-8-22)26(30(41)35-9-11-42-12-10-35)34-27(38)24-15-36(29(40)25-14-33-20-44-25)17-32(24)18-37(19-32)28(39)23-13-31(23,2)3/h14,20-24,26H,4-13,15-19H2,1-3H3,(H,34,38)/t21-,23-,24?,26+/m1/s1.
What are the key properties of N-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
N-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 629.82 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 171594097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).