benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propylcarbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate

C35H46BN3O6 — CID 10031739

IUPACbenzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propylcarbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate
SMILESCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C35H46BN3O6/c1-5-30(36-44-29-21-25-20-28(34(25,2)3)35(29,4)45-36)38-31(40)27-17-12-18-39(27)32(41)26(19-23-13-8-6-9-14-23)37-33(42)43-22-24-15-10-7-11-16-24/h6-11,13-16,25-30H,5,12,17-22H2,1-4H3,(H,37,42)(H,38,40)/t25-,26+,27-,28-,29+,30?,35-/m0/s1
InChIKeyWPBDEAKMBXKMJE-ILNIRGLRSA-N
MW615.58 g/mol
LogP4.68
Rot. Bonds10

About benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propylcarbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate

benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propylcarbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate (PubChem CID 10031739) has the molecular formula C35H46BN3O6 and a molecular weight of 615.58 g/mol. Its IUPAC name is benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propylcarbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propylcarbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate
PubChem CID10031739
Molecular FormulaC35H46BN3O6
Molecular Weight615.58 g/mol
Exact Mass615.35
IUPAC Namebenzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propylcarbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate
SMILESCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C35H46BN3O6/c1-5-30(36-44-29-21-25-20-28(34(25,2)3)35(29,4)45-36)38-31(40)27-17-12-18-39(27)32(41)26(19-23-13-8-6-9-14-23)37-33(42)43-22-24-15-10-7-11-16-24/h6-11,13-16,25-30H,5,12,17-22H2,1-4H3,(H,37,42)(H,38,40)/t25-,26+,27-,28-,29+,30?,35-/m0/s1
InChIKeyWPBDEAKMBXKMJE-ILNIRGLRSA-N
XLogP4.68
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.58
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propylcarbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2R)-1-[(2S)-2-[[(1S)-4-methoxy-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 131875311
benzyl N-[(2S)-1-[(2S)-2-[[5-hydrazinyl-5-sulfanylidene-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrobromide
CID 73355715
benzyl N-[(2S)-1-[(2S)-2-[[(1R)-5-formamido-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate
CID 101064587
benzyl N-[(2R)-1-[(2S)-2-[[(1S)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 10327922
(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-N-[(1R)-4-(diaminomethylideneamino)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]pyrrolidine-2-carboxamide
CID 10077208
[(3R,5S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70947902
benzyl N-[(2S)-3-(3,5-difluorophenyl)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]carbamate
CID 53362308
benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58683515
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
benzyl N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59188244
tert-butyl (2R)-2-[[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-(cyclopentylmethyl)-3-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea
CID 163669860
(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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propylcarbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propylcarbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate (CID 10031739) is benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propylcarbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propylcarbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propylcarbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate is CCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propylcarbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate?
The InChIKey is WPBDEAKMBXKMJE-ILNIRGLRSA-N. The full InChI is InChI=1S/C35H46BN3O6/c1-5-30(36-44-29-21-25-20-28(34(25,2)3)35(29,4)45-36)38-31(40)27-17-12-18-39(27)32(41)26(19-23-13-8-6-9-14-23)37-33(42)43-22-24-15-10-7-11-16-24/h6-11,13-16,25-30H,5,12,17-22H2,1-4H3,(H,37,42)(H,38,40)/t25-,26+,27-,28-,29+,30?,35-/m0/s1.
What are the key properties of benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propylcarbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate?
benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propylcarbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate has a molecular weight of 615.58 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propylcarbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 10031739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).