methyl 2-[1-(cyclohexylmethyl)-4-[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetate

C31H45N5O5S — CID 170759122

IUPACmethyl 2-[1-(cyclohexylmethyl)-4-[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetate
SMILESCOC(=O)CC1CN(C(=O)[C@@H]2CN(C(=O)c3cncs3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)CCN1CC1CCCCC1
InChIInChI=1S/C31H45N5O5S/c1-30(2)12-23(30)27(38)36-18-31(19-36)17-35(29(40)25-13-32-20-42-25)16-24(31)28(39)34-10-9-33(14-21-7-5-4-6-8-21)22(15-34)11-26(37)41-3/h13,20-24H,4-12,14-19H2,1-3H3/t22?,23-,24+/m1/s1
InChIKeyWQFAIZRIQKBJDX-XQFMJXHWSA-N
MW599.80 g/mol
LogP2.75
Rot. Bonds7

About methyl 2-[1-(cyclohexylmethyl)-4-[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetate

methyl 2-[1-(cyclohexylmethyl)-4-[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetate (PubChem CID 170759122) has the molecular formula C31H45N5O5S and a molecular weight of 599.80 g/mol. Its IUPAC name is methyl 2-[1-(cyclohexylmethyl)-4-[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(cyclohexylmethyl)-4-[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetate
PubChem CID170759122
Molecular FormulaC31H45N5O5S
Molecular Weight599.80 g/mol
Exact Mass599.31
IUPAC Namemethyl 2-[1-(cyclohexylmethyl)-4-[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetate
SMILESCOC(=O)CC1CN(C(=O)[C@@H]2CN(C(=O)c3cncs3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)CCN1CC1CCCCC1
InChIInChI=1S/C31H45N5O5S/c1-30(2)12-23(30)27(38)36-18-31(19-36)17-35(29(40)25-13-32-20-42-25)16-24(31)28(39)34-10-9-33(14-21-7-5-4-6-8-21)22(15-34)11-26(37)41-3/h13,20-24H,4-12,14-19H2,1-3H3/t22?,23-,24+/m1/s1
InChIKeyWQFAIZRIQKBJDX-XQFMJXHWSA-N
XLogP2.75
TPSA103.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.80
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[1-(cyclohexylmethyl)-4-[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(cyclohexylmethyl)-4-[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(cyclohexylmethyl)-4-[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetate (CID 170759122) is methyl 2-[1-(cyclohexylmethyl)-4-[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(cyclohexylmethyl)-4-[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(cyclohexylmethyl)-4-[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetate is COC(=O)CC1CN(C(=O)[C@@H]2CN(C(=O)c3cncs3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)CCN1CC1CCCCC1.
What is the InChIKey of methyl 2-[1-(cyclohexylmethyl)-4-[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetate?
The InChIKey is WQFAIZRIQKBJDX-XQFMJXHWSA-N. The full InChI is InChI=1S/C31H45N5O5S/c1-30(2)12-23(30)27(38)36-18-31(19-36)17-35(29(40)25-13-32-20-42-25)16-24(31)28(39)34-10-9-33(14-21-7-5-4-6-8-21)22(15-34)11-26(37)41-3/h13,20-24H,4-12,14-19H2,1-3H3/t22?,23-,24+/m1/s1.
What are the key properties of methyl 2-[1-(cyclohexylmethyl)-4-[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetate?
methyl 2-[1-(cyclohexylmethyl)-4-[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetate has a molecular weight of 599.80 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(cyclohexylmethyl)-4-[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]piperazin-2-yl]acetate is sourced from PubChem (CID 170759122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).