(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(propylcarbamoylamino)cyclohexene-1-carboxamide

C21H30N4O6 — CID 11865671

IUPAC(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(propylcarbamoylamino)cyclohexene-1-carboxamide
SMILESCCCNC(=O)N[C@@H]1C=C(C(=O)N[C@@H](Cc2ccc(OC)cc2)C(N)=O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H30N4O6/c1-3-8-23-21(30)25-15-10-13(11-17(26)18(15)27)20(29)24-16(19(22)28)9-12-4-6-14(31-2)7-5-12/h4-7,10,15-18,26-27H,3,8-9,11H2,1-2H3,(H2,22,28)(H,24,29)(H2,23,25,30)/t15-,16+,17-,18-/m1/s1
InChIKeyYNTWTGGTBHSJBG-XMTFNYHQSA-N
MW434.49 g/mol
LogP-0.66
Rot. Bonds9

About (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(propylcarbamoylamino)cyclohexene-1-carboxamide

(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(propylcarbamoylamino)cyclohexene-1-carboxamide (PubChem CID 11865671) has the molecular formula C21H30N4O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(propylcarbamoylamino)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(propylcarbamoylamino)cyclohexene-1-carboxamide
PubChem CID11865671
Molecular FormulaC21H30N4O6
Molecular Weight434.49 g/mol
Exact Mass434.22
IUPAC Name(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(propylcarbamoylamino)cyclohexene-1-carboxamide
SMILESCCCNC(=O)N[C@@H]1C=C(C(=O)N[C@@H](Cc2ccc(OC)cc2)C(N)=O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H30N4O6/c1-3-8-23-21(30)25-15-10-13(11-17(26)18(15)27)20(29)24-16(19(22)28)9-12-4-6-14(31-2)7-5-12/h4-7,10,15-18,26-27H,3,8-9,11H2,1-2H3,(H2,22,28)(H,24,29)(H2,23,25,30)/t15-,16+,17-,18-/m1/s1
InChIKeyYNTWTGGTBHSJBG-XMTFNYHQSA-N
XLogP-0.66
TPSA163.01 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 5-0.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(propylcarbamoylamino)cyclohexene-1-carboxamide with MolForge

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Related Compounds

(3S,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(4-methoxyphenoxy)cyclohexene-1-carboxamide
CID 162813827
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(4-methoxyphenoxy)cyclohexene-1-carboxamide
CID 3710289
(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
(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(2-bromo-5-fluorophenoxy)-4,5-dihydroxycyclohexene-1-carboxamide
CID 7134250
[(2S)-1-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium
CID 11866304
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
N-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]piperidine-4-carboxamide
CID 3685127
N-(1-amino-4-methyl-1-oxopentan-2-yl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
CID 4650791
N-[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]pyrazine-2-carboxamide
CID 7050112
2-[1-[2-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 7050120
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 166986016
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(propylcarbamoylamino)cyclohexene-1-carboxamide?
The IUPAC name of (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(propylcarbamoylamino)cyclohexene-1-carboxamide (CID 11865671) is (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(propylcarbamoylamino)cyclohexene-1-carboxamide.
What is the SMILES notation for (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(propylcarbamoylamino)cyclohexene-1-carboxamide?
The canonical SMILES for (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(propylcarbamoylamino)cyclohexene-1-carboxamide is CCCNC(=O)N[C@@H]1C=C(C(=O)N[C@@H](Cc2ccc(OC)cc2)C(N)=O)C[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(propylcarbamoylamino)cyclohexene-1-carboxamide?
The InChIKey is YNTWTGGTBHSJBG-XMTFNYHQSA-N. The full InChI is InChI=1S/C21H30N4O6/c1-3-8-23-21(30)25-15-10-13(11-17(26)18(15)27)20(29)24-16(19(22)28)9-12-4-6-14(31-2)7-5-12/h4-7,10,15-18,26-27H,3,8-9,11H2,1-2H3,(H2,22,28)(H,24,29)(H2,23,25,30)/t15-,16+,17-,18-/m1/s1.
What are the key properties of (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(propylcarbamoylamino)cyclohexene-1-carboxamide?
(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(propylcarbamoylamino)cyclohexene-1-carboxamide has a molecular weight of 434.49 g/mol, XLogP of -0.66, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(propylcarbamoylamino)cyclohexene-1-carboxamide is sourced from PubChem (CID 11865671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).