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

C37H50BN3O7 — CID 131875311

IUPACbenzyl 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
SMILESCOCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C37H50BN3O7/c1-36(2)27-22-30(36)37(3)31(23-27)47-38(48-37)32(18-12-20-45-4)40-33(42)29-17-11-19-41(29)34(43)28(21-25-13-7-5-8-14-25)39-35(44)46-24-26-15-9-6-10-16-26/h5-10,13-16,27-32H,11-12,17-24H2,1-4H3,(H,39,44)(H,40,42)/t27-,28+,29-,30-,31?,32+,37-/m0/s1
InChIKeyOPOYAWWWOKBVEB-ZJHRDJRTSA-N
MW659.63 g/mol
LogP4.69
Rot. Bonds13

About 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

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 (PubChem CID 131875311) has the molecular formula C37H50BN3O7 and a molecular weight of 659.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID131875311
Molecular FormulaC37H50BN3O7
Molecular Weight659.63 g/mol
Exact Mass659.37
IUPAC Namebenzyl 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
SMILESCOCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C37H50BN3O7/c1-36(2)27-22-30(36)37(3)31(23-27)47-38(48-37)32(18-12-20-45-4)40-33(42)29-17-11-19-41(29)34(43)28(21-25-13-7-5-8-14-25)39-35(44)46-24-26-15-9-6-10-16-26/h5-10,13-16,27-32H,11-12,17-24H2,1-4H3,(H,39,44)(H,40,42)/t27-,28+,29-,30-,31?,32+,37-/m0/s1
InChIKeyOPOYAWWWOKBVEB-ZJHRDJRTSA-N
XLogP4.69
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.63
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
[(1R)-4-methoxy-1-[[(2S)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid
CID 11443873
[4-methoxy-1-[[1-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid
CID 21057641
lithium [(1S)-4-methoxy-1-[[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid
CID 25052648
(2S)-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-1-[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxamide
CID 58940073
sodium hydroxy-[(1R)-4-methoxy-1-[[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]borinate
CID 162305049
[(3R)-6-methoxy-1-oxo-1-[(2S)-1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]hexan-3-yl]boronic acid
CID 59163325
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of 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?
The InChIKey is OPOYAWWWOKBVEB-ZJHRDJRTSA-N. The full InChI is InChI=1S/C37H50BN3O7/c1-36(2)27-22-30(36)37(3)31(23-27)47-38(48-37)32(18-12-20-45-4)40-33(42)29-17-11-19-41(29)34(43)28(21-25-13-7-5-8-14-25)39-35(44)46-24-26-15-9-6-10-16-26/h5-10,13-16,27-32H,11-12,17-24H2,1-4H3,(H,39,44)(H,40,42)/t27-,28+,29-,30-,31?,32+,37-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 659.63 g/mol, XLogP of 4.69, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131875311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).