prop-1-en-2-yl N-[1-cyclohexyl-2-oxo-2-[[1-oxo-1-[[1-oxo-1-[2-[(6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-2-yl]amino]propan-2-yl]amino]ethyl]carbamate

C33H53BN4O7 — CID 89054483

IUPACprop-1-en-2-yl N-[1-cyclohexyl-2-oxo-2-[[1-oxo-1-[[1-oxo-1-[2-[(6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-2-yl]amino]propan-2-yl]amino]ethyl]carbamate
SMILESC=C(C)OC(=O)NC(C(=O)NC(C)C(=O)NC(CC)C(=O)N1CCCC1B1OC2C3CC(C[C@]2(C)O1)C3(C)C)C1CCCCC1
InChIInChI=1S/C33H53BN4O7/c1-8-24(36-28(39)20(4)35-29(40)26(21-13-10-9-11-14-21)37-31(42)43-19(2)3)30(41)38-16-12-15-25(38)34-44-27-23-17-22(32(23,5)6)18-33(27,7)45-34/h20-27H,2,8-18H2,1,3-7H3,(H,35,40)(H,36,39)(H,37,42)/t20?,22?,23?,24?,25?,26?,27?,33-/m0/s1
InChIKeyPUVWECDMLSFSDL-CSLJFDLQSA-N
MW628.62 g/mol
LogP3.85
Rot. Bonds10

About prop-1-en-2-yl N-[1-cyclohexyl-2-oxo-2-[[1-oxo-1-[[1-oxo-1-[2-[(6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-2-yl]amino]propan-2-yl]amino]ethyl]carbamate

prop-1-en-2-yl N-[1-cyclohexyl-2-oxo-2-[[1-oxo-1-[[1-oxo-1-[2-[(6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-2-yl]amino]propan-2-yl]amino]ethyl]carbamate (PubChem CID 89054483) has the molecular formula C33H53BN4O7 and a molecular weight of 628.62 g/mol. Its IUPAC name is prop-1-en-2-yl N-[1-cyclohexyl-2-oxo-2-[[1-oxo-1-[[1-oxo-1-[2-[(6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-2-yl]amino]propan-2-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-[1-cyclohexyl-2-oxo-2-[[1-oxo-1-[[1-oxo-1-[2-[(6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-2-yl]amino]propan-2-yl]amino]ethyl]carbamate
PubChem CID89054483
Molecular FormulaC33H53BN4O7
Molecular Weight628.62 g/mol
Exact Mass628.40
IUPAC Nameprop-1-en-2-yl N-[1-cyclohexyl-2-oxo-2-[[1-oxo-1-[[1-oxo-1-[2-[(6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-2-yl]amino]propan-2-yl]amino]ethyl]carbamate
SMILESC=C(C)OC(=O)NC(C(=O)NC(C)C(=O)NC(CC)C(=O)N1CCCC1B1OC2C3CC(C[C@]2(C)O1)C3(C)C)C1CCCCC1
InChIInChI=1S/C33H53BN4O7/c1-8-24(36-28(39)20(4)35-29(40)26(21-13-10-9-11-14-21)37-31(42)43-19(2)3)30(41)38-16-12-15-25(38)34-44-27-23-17-22(32(23,5)6)18-33(27,7)45-34/h20-27H,2,8-18H2,1,3-7H3,(H,35,40)(H,36,39)(H,37,42)/t20?,22?,23?,24?,25?,26?,27?,33-/m0/s1
InChIKeyPUVWECDMLSFSDL-CSLJFDLQSA-N
XLogP3.85
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.62
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze prop-1-en-2-yl N-[1-cyclohexyl-2-oxo-2-[[1-oxo-1-[[1-oxo-1-[2-[(6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-2-yl]amino]propan-2-yl]amino]ethyl]carbamate with MolForge

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Related Compounds

(2S)-2-amino-3,3-dimethyl-1-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one
CID 10570614
[(2R)-1-[2-[[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]boronic acid
CID 70876607
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 58492264
(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 70943025
1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18500698
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
propan-2-yl N-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 143315084
N-[1-cyclohexyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide
CID 70315088
2-amino-1-[2-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidin-1-yl]ethanone
CID 143965806
tert-butyl N-[(2S)-6-(4-aminobutanoylamino)-1-oxo-1-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]hexan-2-yl]carbamate
CID 174091494
propane;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) N-[1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 162024913
1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18500678

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[1-cyclohexyl-2-oxo-2-[[1-oxo-1-[[1-oxo-1-[2-[(6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-2-yl]amino]propan-2-yl]amino]ethyl]carbamate?
The IUPAC name of prop-1-en-2-yl N-[1-cyclohexyl-2-oxo-2-[[1-oxo-1-[[1-oxo-1-[2-[(6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-2-yl]amino]propan-2-yl]amino]ethyl]carbamate (CID 89054483) is prop-1-en-2-yl N-[1-cyclohexyl-2-oxo-2-[[1-oxo-1-[[1-oxo-1-[2-[(6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-2-yl]amino]propan-2-yl]amino]ethyl]carbamate.
What is the SMILES notation for prop-1-en-2-yl N-[1-cyclohexyl-2-oxo-2-[[1-oxo-1-[[1-oxo-1-[2-[(6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-2-yl]amino]propan-2-yl]amino]ethyl]carbamate?
The canonical SMILES for prop-1-en-2-yl N-[1-cyclohexyl-2-oxo-2-[[1-oxo-1-[[1-oxo-1-[2-[(6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-2-yl]amino]propan-2-yl]amino]ethyl]carbamate is C=C(C)OC(=O)NC(C(=O)NC(C)C(=O)NC(CC)C(=O)N1CCCC1B1OC2C3CC(C[C@]2(C)O1)C3(C)C)C1CCCCC1.
What is the InChIKey of prop-1-en-2-yl N-[1-cyclohexyl-2-oxo-2-[[1-oxo-1-[[1-oxo-1-[2-[(6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-2-yl]amino]propan-2-yl]amino]ethyl]carbamate?
The InChIKey is PUVWECDMLSFSDL-CSLJFDLQSA-N. The full InChI is InChI=1S/C33H53BN4O7/c1-8-24(36-28(39)20(4)35-29(40)26(21-13-10-9-11-14-21)37-31(42)43-19(2)3)30(41)38-16-12-15-25(38)34-44-27-23-17-22(32(23,5)6)18-33(27,7)45-34/h20-27H,2,8-18H2,1,3-7H3,(H,35,40)(H,36,39)(H,37,42)/t20?,22?,23?,24?,25?,26?,27?,33-/m0/s1.
What are the key properties of prop-1-en-2-yl N-[1-cyclohexyl-2-oxo-2-[[1-oxo-1-[[1-oxo-1-[2-[(6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-2-yl]amino]propan-2-yl]amino]ethyl]carbamate?
prop-1-en-2-yl N-[1-cyclohexyl-2-oxo-2-[[1-oxo-1-[[1-oxo-1-[2-[(6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-2-yl]amino]propan-2-yl]amino]ethyl]carbamate has a molecular weight of 628.62 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-[1-cyclohexyl-2-oxo-2-[[1-oxo-1-[[1-oxo-1-[2-[(6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-2-yl]amino]propan-2-yl]amino]ethyl]carbamate is sourced from PubChem (CID 89054483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).