[3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-5-[(2-bromobenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate

C27H31BrN4O6 — CID 3748586

IUPAC[3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-5-[(2-bromobenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate
SMILESCC(C)CC(NC(=O)C1=CC(NC(=O)c2ccccc2Br)C(O)C(OC(=O)Nc2ccccc2)C1)C(N)=O
InChIInChI=1S/C27H31BrN4O6/c1-15(2)12-21(24(29)34)32-25(35)16-13-20(31-26(36)18-10-6-7-11-19(18)28)23(33)22(14-16)38-27(37)30-17-8-4-3-5-9-17/h3-11,13,15,20-23,33H,12,14H2,1-2H3,(H2,29,34)(H,30,37)(H,31,36)(H,32,35)
InChIKeyPVCADPJODQXPPJ-UHFFFAOYSA-N
MW587.47 g/mol
LogP2.87
Rot. Bonds9

About [3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-5-[(2-bromobenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate

[3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-5-[(2-bromobenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate (PubChem CID 3748586) has the molecular formula C27H31BrN4O6 and a molecular weight of 587.47 g/mol. Its IUPAC name is [3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-5-[(2-bromobenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-5-[(2-bromobenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate
PubChem CID3748586
Molecular FormulaC27H31BrN4O6
Molecular Weight587.47 g/mol
Exact Mass586.14
IUPAC Name[3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-5-[(2-bromobenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate
SMILESCC(C)CC(NC(=O)C1=CC(NC(=O)c2ccccc2Br)C(O)C(OC(=O)Nc2ccccc2)C1)C(N)=O
InChIInChI=1S/C27H31BrN4O6/c1-15(2)12-21(24(29)34)32-25(35)16-13-20(31-26(36)18-10-6-7-11-19(18)28)23(33)22(14-16)38-27(37)30-17-8-4-3-5-9-17/h3-11,13,15,20-23,33H,12,14H2,1-2H3,(H2,29,34)(H,30,37)(H,31,36)(H,32,35)
InChIKeyPVCADPJODQXPPJ-UHFFFAOYSA-N
XLogP2.87
TPSA159.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.47
LogP ≤ 52.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

[(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-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-2-bromo-5-methoxybenzamide
CID 7049368
[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-(2-bromo-4-cyanophenoxy)-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate
CID 7134254
N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]furan-2-carboxamide
CID 7050082
N-(1-amino-4-methyl-1-oxopentan-2-yl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
CID 4650791
[3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[[3-methyl-2-(methylamino)butanoyl]amino]-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate
CID 4599419
(3S,4R,5R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide
CID 163024520
N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide
CID 7050084
2-bromo-N-[(2R)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 163212007
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
(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

Frequently Asked Questions

What is the IUPAC name of [3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-5-[(2-bromobenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate?
The IUPAC name of [3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-5-[(2-bromobenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate (CID 3748586) is [3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-5-[(2-bromobenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate.
What is the SMILES notation for [3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-5-[(2-bromobenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate?
The canonical SMILES for [3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-5-[(2-bromobenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate is CC(C)CC(NC(=O)C1=CC(NC(=O)c2ccccc2Br)C(O)C(OC(=O)Nc2ccccc2)C1)C(N)=O.
What is the InChIKey of [3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-5-[(2-bromobenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate?
The InChIKey is PVCADPJODQXPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN4O6/c1-15(2)12-21(24(29)34)32-25(35)16-13-20(31-26(36)18-10-6-7-11-19(18)28)23(33)22(14-16)38-27(37)30-17-8-4-3-5-9-17/h3-11,13,15,20-23,33H,12,14H2,1-2H3,(H2,29,34)(H,30,37)(H,31,36)(H,32,35).
What are the key properties of [3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-5-[(2-bromobenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate?
[3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-5-[(2-bromobenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate has a molecular weight of 587.47 g/mol, XLogP of 2.87, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-5-[(2-bromobenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate is sourced from PubChem (CID 3748586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).