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

C33H51N5O5S — CID 171593764

IUPAC(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)[C@@H]1CN(C(=O)c2sc(C(C)C)nc2C)CC12CN(C(=O)[C@H]1CC1(C)C)C2)[C@@H](C)OCC1CCCCC1
InChIInChI=1S/C33H51N5O5S/c1-19(2)29-35-20(3)26(44-29)31(42)37-14-24(33(16-37)17-38(18-33)30(41)23-13-32(23,5)6)27(39)36-25(28(40)34-7)21(4)43-15-22-11-9-8-10-12-22/h19,21-25H,8-18H2,1-7H3,(H,34,40)(H,36,39)/t21-,23-,24+,25+/m1/s1
InChIKeyIVXNSDCDUFPQMT-VGCGRUFVSA-N
MW629.87 g/mol
LogP3.74
Rot. Bonds10

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

(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 171593764) has the molecular formula C33H51N5O5S and a molecular weight of 629.87 g/mol. Its IUPAC name is (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
PubChem CID171593764
Molecular FormulaC33H51N5O5S
Molecular Weight629.87 g/mol
Exact Mass629.36
IUPAC Name(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)[C@@H]1CN(C(=O)c2sc(C(C)C)nc2C)CC12CN(C(=O)[C@H]1CC1(C)C)C2)[C@@H](C)OCC1CCCCC1
InChIInChI=1S/C33H51N5O5S/c1-19(2)29-35-20(3)26(44-29)31(42)37-14-24(33(16-37)17-38(18-33)30(41)23-13-32(23,5)6)27(39)36-25(28(40)34-7)21(4)43-15-22-11-9-8-10-12-22/h19,21-25H,8-18H2,1-7H3,(H,34,40)(H,36,39)/t21-,23-,24+,25+/m1/s1
InChIKeyIVXNSDCDUFPQMT-VGCGRUFVSA-N
XLogP3.74
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.87
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(4-methyl-2-propan-2-yl-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-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The IUPAC name of (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 171593764) is (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.
What is the SMILES notation for (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The canonical SMILES for (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is CNC(=O)[C@@H](NC(=O)[C@@H]1CN(C(=O)c2sc(C(C)C)nc2C)CC12CN(C(=O)[C@H]1CC1(C)C)C2)[C@@H](C)OCC1CCCCC1.
What is the InChIKey of (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The InChIKey is IVXNSDCDUFPQMT-VGCGRUFVSA-N. The full InChI is InChI=1S/C33H51N5O5S/c1-19(2)29-35-20(3)26(44-29)31(42)37-14-24(33(16-37)17-38(18-33)30(41)23-13-32(23,5)6)27(39)36-25(28(40)34-7)21(4)43-15-22-11-9-8-10-12-22/h19,21-25H,8-18H2,1-7H3,(H,34,40)(H,36,39)/t21-,23-,24+,25+/m1/s1.
What are the key properties of (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 629.87 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 171593764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).