methyl 2-[[4-[[(2S)-3-methyl-1-[(2S)-2-[[(1R)-2-methyl-1-[(1R,3S,7R,9S)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetate

C36H53BN4O8 — CID 176814522

IUPACmethyl 2-[[4-[[(2S)-3-methyl-1-[(2S)-2-[[(1R)-2-methyl-1-[(1R,3S,7R,9S)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](B2O[C@@H]3C[C@@H]4C[C@H](C[C@]3(C)O2)C4(C)C)C(C)C)C(C)C)cc1
InChIInChI=1S/C36H53BN4O8/c1-20(2)29(39-32(44)23-13-11-22(12-14-23)31(43)38-19-28(42)47-8)34(46)41-15-9-10-26(41)33(45)40-30(21(3)4)37-48-27-17-24-16-25(35(24,5)6)18-36(27,7)49-37/h11-14,20-21,24-27,29-30H,9-10,15-19H2,1-8H3,(H,38,43)(H,39,44)(H,40,45)/t24-,25+,26-,27+,29-,30-,36-/m0/s1
InChIKeyIREDWJWUDRPNEP-CPIPEIAFSA-N
MW680.65 g/mol
LogP3.13
Rot. Bonds11

About methyl 2-[[4-[[(2S)-3-methyl-1-[(2S)-2-[[(1R)-2-methyl-1-[(1R,3S,7R,9S)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetate

methyl 2-[[4-[[(2S)-3-methyl-1-[(2S)-2-[[(1R)-2-methyl-1-[(1R,3S,7R,9S)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetate (PubChem CID 176814522) has the molecular formula C36H53BN4O8 and a molecular weight of 680.65 g/mol. Its IUPAC name is methyl 2-[[4-[[(2S)-3-methyl-1-[(2S)-2-[[(1R)-2-methyl-1-[(1R,3S,7R,9S)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[[(2S)-3-methyl-1-[(2S)-2-[[(1R)-2-methyl-1-[(1R,3S,7R,9S)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetate
PubChem CID176814522
Molecular FormulaC36H53BN4O8
Molecular Weight680.65 g/mol
Exact Mass680.40
IUPAC Namemethyl 2-[[4-[[(2S)-3-methyl-1-[(2S)-2-[[(1R)-2-methyl-1-[(1R,3S,7R,9S)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](B2O[C@@H]3C[C@@H]4C[C@H](C[C@]3(C)O2)C4(C)C)C(C)C)C(C)C)cc1
InChIInChI=1S/C36H53BN4O8/c1-20(2)29(39-32(44)23-13-11-22(12-14-23)31(43)38-19-28(42)47-8)34(46)41-15-9-10-26(41)33(45)40-30(21(3)4)37-48-27-17-24-16-25(35(24,5)6)18-36(27,7)49-37/h11-14,20-21,24-27,29-30H,9-10,15-19H2,1-8H3,(H,38,43)(H,39,44)(H,40,45)/t24-,25+,26-,27+,29-,30-,36-/m0/s1
InChIKeyIREDWJWUDRPNEP-CPIPEIAFSA-N
XLogP3.13
TPSA152.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.65
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-[[(2S)-3-methyl-1-[(2S)-2-[[(1R)-2-methyl-1-[(1R,3S,7R,9S)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetate with MolForge

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Related Compounds

2-[[4-[[3-methyl-1-[(2S)-2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid
CID 175160939
2-[[4-[[1-[2-[[(1R)-1-borono-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid
CID 175323452
1-[2-[(4-acetylbenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;ethane
CID 144985736
(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(1R)-3-(4-methylphenyl)-1-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxamide
CID 10188011
(2S)-1-[(2S)-2,3-dimethylbutanoyl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-2-carboxamide
CID 163895121
2-[[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]benzoyl]amino]acetic acid
CID 70051906
3-[[4-[[3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoyl]amino]propanoic acid
CID 138583885
(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 135315648
(2S)-1-[(2S)-2-benzamido-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 126678475
(2S)-N-[(2S)-1-(2-acetamido-3H-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 102426143
methyl 4-[[(2S)-1-[(2S)-2-[[6-[(3-ethoxy-3-oxopropyl)amino]-5,5-difluoro-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate
CID 88608086
(2S)-1-[(2R)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)pyrrolidine-2-carboxamide
CID 10556018

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[(2S)-3-methyl-1-[(2S)-2-[[(1R)-2-methyl-1-[(1R,3S,7R,9S)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[[(2S)-3-methyl-1-[(2S)-2-[[(1R)-2-methyl-1-[(1R,3S,7R,9S)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetate (CID 176814522) is methyl 2-[[4-[[(2S)-3-methyl-1-[(2S)-2-[[(1R)-2-methyl-1-[(1R,3S,7R,9S)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[[(2S)-3-methyl-1-[(2S)-2-[[(1R)-2-methyl-1-[(1R,3S,7R,9S)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[[(2S)-3-methyl-1-[(2S)-2-[[(1R)-2-methyl-1-[(1R,3S,7R,9S)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](B2O[C@@H]3C[C@@H]4C[C@H](C[C@]3(C)O2)C4(C)C)C(C)C)C(C)C)cc1.
What is the InChIKey of methyl 2-[[4-[[(2S)-3-methyl-1-[(2S)-2-[[(1R)-2-methyl-1-[(1R,3S,7R,9S)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetate?
The InChIKey is IREDWJWUDRPNEP-CPIPEIAFSA-N. The full InChI is InChI=1S/C36H53BN4O8/c1-20(2)29(39-32(44)23-13-11-22(12-14-23)31(43)38-19-28(42)47-8)34(46)41-15-9-10-26(41)33(45)40-30(21(3)4)37-48-27-17-24-16-25(35(24,5)6)18-36(27,7)49-37/h11-14,20-21,24-27,29-30H,9-10,15-19H2,1-8H3,(H,38,43)(H,39,44)(H,40,45)/t24-,25+,26-,27+,29-,30-,36-/m0/s1.
What are the key properties of methyl 2-[[4-[[(2S)-3-methyl-1-[(2S)-2-[[(1R)-2-methyl-1-[(1R,3S,7R,9S)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetate?
methyl 2-[[4-[[(2S)-3-methyl-1-[(2S)-2-[[(1R)-2-methyl-1-[(1R,3S,7R,9S)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetate has a molecular weight of 680.65 g/mol, XLogP of 3.13, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[(2S)-3-methyl-1-[(2S)-2-[[(1R)-2-methyl-1-[(1R,3S,7R,9S)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetate is sourced from PubChem (CID 176814522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).