[3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-(3,3-dimethylbutanoylamino)-6-hydroxycyclohex-3-en-1-yl] N-prop-2-enylcarbamate

C20H32N4O6 — CID 5017919

IUPAC[3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-(3,3-dimethylbutanoylamino)-6-hydroxycyclohex-3-en-1-yl] N-prop-2-enylcarbamate
SMILESC=CCNC(=O)OC1CC(C(=O)NC(C)C(N)=O)=CC(NC(=O)CC(C)(C)C)C1O
InChIInChI=1S/C20H32N4O6/c1-6-7-22-19(29)30-14-9-12(18(28)23-11(2)17(21)27)8-13(16(14)26)24-15(25)10-20(3,4)5/h6,8,11,13-14,16,26H,1,7,9-10H2,2-5H3,(H2,21,27)(H,22,29)(H,23,28)(H,24,25)
InChIKeyWSIXOVMLILNFOR-UHFFFAOYSA-N
MW424.50 g/mol
LogP-0.13
Rot. Bonds8

About [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-(3,3-dimethylbutanoylamino)-6-hydroxycyclohex-3-en-1-yl] N-prop-2-enylcarbamate

[3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-(3,3-dimethylbutanoylamino)-6-hydroxycyclohex-3-en-1-yl] N-prop-2-enylcarbamate (PubChem CID 5017919) has the molecular formula C20H32N4O6 and a molecular weight of 424.50 g/mol. Its IUPAC name is [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-(3,3-dimethylbutanoylamino)-6-hydroxycyclohex-3-en-1-yl] N-prop-2-enylcarbamate.

Molecular Properties

Compound Name[3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-(3,3-dimethylbutanoylamino)-6-hydroxycyclohex-3-en-1-yl] N-prop-2-enylcarbamate
PubChem CID5017919
Molecular FormulaC20H32N4O6
Molecular Weight424.50 g/mol
Exact Mass424.23
IUPAC Name[3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-(3,3-dimethylbutanoylamino)-6-hydroxycyclohex-3-en-1-yl] N-prop-2-enylcarbamate
SMILESC=CCNC(=O)OC1CC(C(=O)NC(C)C(N)=O)=CC(NC(=O)CC(C)(C)C)C1O
InChIInChI=1S/C20H32N4O6/c1-6-7-22-19(29)30-14-9-12(18(28)23-11(2)17(21)27)8-13(16(14)26)24-15(25)10-20(3,4)5/h6,8,11,13-14,16,26H,1,7,9-10H2,2-5H3,(H2,21,27)(H,22,29)(H,23,28)(H,24,25)
InChIKeyWSIXOVMLILNFOR-UHFFFAOYSA-N
XLogP-0.13
TPSA159.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 5-0.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-1-oxopropan-2-yl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide
CID 3284608
[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-[(2-bromobenzoyl)amino]-6-(prop-2-enylcarbamoyloxy)cyclohex-3-en-1-yl] N-prop-2-enylcarbamate
CID 7134240
[3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[(2-bromo-5-methoxybenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate
CID 3740579
N-(1-amino-1-oxopropan-2-yl)-4,5-dihydroxy-3-[[3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide
CID 3535141
(3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexene-1-carboxamide
CID 11866105
[3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-5-[(2-bromobenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate
CID 3748586
N-[3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]pyrrolidine-2-carboxamide
CID 3675354
N-(1-amino-4-methyl-1-oxopentan-2-yl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
CID 4650791
2-(prop-2-enylcarbamoylamino)propanediamide
CID 36507216
N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]piperidine-4-carboxamide
CID 7050090
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
2-[2-[[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 3801911

Frequently Asked Questions

What is the IUPAC name of [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-(3,3-dimethylbutanoylamino)-6-hydroxycyclohex-3-en-1-yl] N-prop-2-enylcarbamate?
The IUPAC name of [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-(3,3-dimethylbutanoylamino)-6-hydroxycyclohex-3-en-1-yl] N-prop-2-enylcarbamate (CID 5017919) is [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-(3,3-dimethylbutanoylamino)-6-hydroxycyclohex-3-en-1-yl] N-prop-2-enylcarbamate.
What is the SMILES notation for [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-(3,3-dimethylbutanoylamino)-6-hydroxycyclohex-3-en-1-yl] N-prop-2-enylcarbamate?
The canonical SMILES for [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-(3,3-dimethylbutanoylamino)-6-hydroxycyclohex-3-en-1-yl] N-prop-2-enylcarbamate is C=CCNC(=O)OC1CC(C(=O)NC(C)C(N)=O)=CC(NC(=O)CC(C)(C)C)C1O.
What is the InChIKey of [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-(3,3-dimethylbutanoylamino)-6-hydroxycyclohex-3-en-1-yl] N-prop-2-enylcarbamate?
The InChIKey is WSIXOVMLILNFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O6/c1-6-7-22-19(29)30-14-9-12(18(28)23-11(2)17(21)27)8-13(16(14)26)24-15(25)10-20(3,4)5/h6,8,11,13-14,16,26H,1,7,9-10H2,2-5H3,(H2,21,27)(H,22,29)(H,23,28)(H,24,25).
What are the key properties of [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-(3,3-dimethylbutanoylamino)-6-hydroxycyclohex-3-en-1-yl] N-prop-2-enylcarbamate?
[3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-(3,3-dimethylbutanoylamino)-6-hydroxycyclohex-3-en-1-yl] N-prop-2-enylcarbamate has a molecular weight of 424.50 g/mol, XLogP of -0.13, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-(3,3-dimethylbutanoylamino)-6-hydroxycyclohex-3-en-1-yl] N-prop-2-enylcarbamate is sourced from PubChem (CID 5017919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).