benzyl 3-[[2-oxo-2-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-phenylmethoxycarbonylamino]pyrrolidine-1-carboxylate

C36H46BN3O7 — CID 70293155

IUPACbenzyl 3-[[2-oxo-2-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-phenylmethoxycarbonylamino]pyrrolidine-1-carboxylate
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@@H]4CCCN4C(=O)CN(C(=O)OCc4ccccc4)C4CCN(C(=O)OCc5ccccc5)C4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C36H46BN3O7/c1-35(2)27-19-29(35)36(3)30(20-27)46-37(47-36)31-15-10-17-39(31)32(41)22-40(34(43)45-24-26-13-8-5-9-14-26)28-16-18-38(21-28)33(42)44-23-25-11-6-4-7-12-25/h4-9,11-14,27-31H,10,15-24H2,1-3H3/t27-,28?,29-,30+,31-,36-/m0/s1
InChIKeyKJWHFLPTEQWCGX-QAVVXNKCSA-N
MW643.59 g/mol
LogP5.29
Rot. Bonds8

About benzyl 3-[[2-oxo-2-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-phenylmethoxycarbonylamino]pyrrolidine-1-carboxylate

benzyl 3-[[2-oxo-2-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-phenylmethoxycarbonylamino]pyrrolidine-1-carboxylate (PubChem CID 70293155) has the molecular formula C36H46BN3O7 and a molecular weight of 643.59 g/mol. Its IUPAC name is benzyl 3-[[2-oxo-2-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-phenylmethoxycarbonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[2-oxo-2-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-phenylmethoxycarbonylamino]pyrrolidine-1-carboxylate
PubChem CID70293155
Molecular FormulaC36H46BN3O7
Molecular Weight643.59 g/mol
Exact Mass643.34
IUPAC Namebenzyl 3-[[2-oxo-2-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-phenylmethoxycarbonylamino]pyrrolidine-1-carboxylate
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@@H]4CCCN4C(=O)CN(C(=O)OCc4ccccc4)C4CCN(C(=O)OCc5ccccc5)C4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C36H46BN3O7/c1-35(2)27-19-29(35)36(3)30(20-27)46-37(47-36)31-15-10-17-39(31)32(41)22-40(34(43)45-24-26-13-8-5-9-14-26)28-16-18-38(21-28)33(42)44-23-25-11-6-4-7-12-25/h4-9,11-14,27-31H,10,15-24H2,1-3H3/t27-,28?,29-,30+,31-,36-/m0/s1
InChIKeyKJWHFLPTEQWCGX-QAVVXNKCSA-N
XLogP5.29
TPSA97.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.59
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 3-[[2-oxo-2-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-phenylmethoxycarbonylamino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

2,2,2-trifluoro-N-[2-oxo-2-[(2R)-2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-N-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]acetamide
CID 59492155
2-amino-1-[(2R)-2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 70894744
benzyl N-[(3R,4R)-3-[(2R)-2-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]piperidin-4-yl]carbamate
CID 140511757
benzyl N-[(3R,4R)-3-[(2R)-2-[(1R,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]piperidin-4-yl]carbamate
CID 58766969
2-methylpropyl (2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carboxylate
CID 10472987
tert-butyl (2S)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carboxylate
CID 11002575
9H-fluoren-9-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate
CID 165382102
(3R)-3-[carboxymethyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylic acid
CID 140554013
6-[bis(pyridin-2-ylmethyl)amino]-N-[2-oxo-2-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]hexanamide
CID 70894747
2-[[(3R)-pyrrolidin-3-yl]amino]-1-[2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 59273553
2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid
CID 66563953

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[2-oxo-2-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-phenylmethoxycarbonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-[[2-oxo-2-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-phenylmethoxycarbonylamino]pyrrolidine-1-carboxylate (CID 70293155) is benzyl 3-[[2-oxo-2-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-phenylmethoxycarbonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[[2-oxo-2-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-phenylmethoxycarbonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[[2-oxo-2-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-phenylmethoxycarbonylamino]pyrrolidine-1-carboxylate is CC1(C)[C@@H]2C[C@H]3OB([C@@H]4CCCN4C(=O)CN(C(=O)OCc4ccccc4)C4CCN(C(=O)OCc5ccccc5)C4)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of benzyl 3-[[2-oxo-2-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-phenylmethoxycarbonylamino]pyrrolidine-1-carboxylate?
The InChIKey is KJWHFLPTEQWCGX-QAVVXNKCSA-N. The full InChI is InChI=1S/C36H46BN3O7/c1-35(2)27-19-29(35)36(3)30(20-27)46-37(47-36)31-15-10-17-39(31)32(41)22-40(34(43)45-24-26-13-8-5-9-14-26)28-16-18-38(21-28)33(42)44-23-25-11-6-4-7-12-25/h4-9,11-14,27-31H,10,15-24H2,1-3H3/t27-,28?,29-,30+,31-,36-/m0/s1.
What are the key properties of benzyl 3-[[2-oxo-2-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-phenylmethoxycarbonylamino]pyrrolidine-1-carboxylate?
benzyl 3-[[2-oxo-2-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-phenylmethoxycarbonylamino]pyrrolidine-1-carboxylate has a molecular weight of 643.59 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[2-oxo-2-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-phenylmethoxycarbonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70293155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).