methyl (2S)-2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-2-silylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

C27H44N4O6Si — CID 174093187

IUPACmethyl (2S)-2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-2-silylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C([SiH3])(NC(=O)[C@@H]1C[C@H]1C)C(C)(C)C)C2(C)C
InChIInChI=1S/C27H44N4O6Si/c1-13-10-15(13)21(33)30-27(38,25(2,3)4)24(36)31-12-16-18(26(16,5)6)19(31)22(34)29-17(23(35)37-7)11-14-8-9-28-20(14)32/h13-19H,8-12H2,1-7,38H3,(H,28,32)(H,29,34)(H,30,33)/t13-,14+,15-,16+,17+,18+,19+,27?/m1/s1
InChIKeyIZSVOZNHIOEQKS-OSFAODMDSA-N
MW548.76 g/mol
LogP-0.47
Rot. Bonds8

About methyl (2S)-2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-2-silylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

methyl (2S)-2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-2-silylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (PubChem CID 174093187) has the molecular formula C27H44N4O6Si and a molecular weight of 548.76 g/mol. Its IUPAC name is methyl (2S)-2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-2-silylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-2-silylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
PubChem CID174093187
Molecular FormulaC27H44N4O6Si
Molecular Weight548.76 g/mol
Exact Mass548.30
IUPAC Namemethyl (2S)-2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-2-silylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C([SiH3])(NC(=O)[C@@H]1C[C@H]1C)C(C)(C)C)C2(C)C
InChIInChI=1S/C27H44N4O6Si/c1-13-10-15(13)21(33)30-27(38,25(2,3)4)24(36)31-12-16-18(26(16,5)6)19(31)22(34)29-17(23(35)37-7)11-14-8-9-28-20(14)32/h13-19H,8-12H2,1-7,38H3,(H,28,32)(H,29,34)(H,30,33)/t13-,14+,15-,16+,17+,18+,19+,27?/m1/s1
InChIKeyIZSVOZNHIOEQKS-OSFAODMDSA-N
XLogP-0.47
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.76
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-2-silylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate with MolForge

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Related Compounds

tert-butyl (1R,2S,5S)-2-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171088155
(1R,2S,5S)-3-[(2S)-2-hydroxy-2-methylbutanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166170638
tert-butyl N-[1-[(1R,2S,5S)-2-[[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl]-N-methylcarbamate
CID 170165831
(1R,2S,5S)-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166169891
methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-(6,6-dimethyl-2-oxopiperidin-3-yl)propanoate
CID 167482095
(1R,2S,5S)-3-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166156666
(1R,2S,5S)-N-[(2S)-4-amino-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-sulfanylidenebutan-2-yl]-3-[(2S)-2-(tert-butylsulfonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166949403
(1R,2S,5S)-3-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]-6,6-dimethyl-N-[(2R)-1-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166157149
(1R,2S,5S)-6,6-dimethyl-3-(2-methyl-2-phenylpropanoyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171088026
(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
CID 164575504
tert-butyl (1R,2S,5S)-2-[[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 177280011
6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxopyrrolidin-3-yl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167651047

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-2-silylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-2-silylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (CID 174093187) is methyl (2S)-2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-2-silylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-2-silylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-2-silylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C([SiH3])(NC(=O)[C@@H]1C[C@H]1C)C(C)(C)C)C2(C)C.
What is the InChIKey of methyl (2S)-2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-2-silylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The InChIKey is IZSVOZNHIOEQKS-OSFAODMDSA-N. The full InChI is InChI=1S/C27H44N4O6Si/c1-13-10-15(13)21(33)30-27(38,25(2,3)4)24(36)31-12-16-18(26(16,5)6)19(31)22(34)29-17(23(35)37-7)11-14-8-9-28-20(14)32/h13-19H,8-12H2,1-7,38H3,(H,28,32)(H,29,34)(H,30,33)/t13-,14+,15-,16+,17+,18+,19+,27?/m1/s1.
What are the key properties of methyl (2S)-2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-2-silylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
methyl (2S)-2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-2-silylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate has a molecular weight of 548.76 g/mol, XLogP of -0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-2-silylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is sourced from PubChem (CID 174093187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).