cyclohexylmethyl N-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-aminophenyl)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]carbamate

C36H51N6O6+ — CID 10439372

IUPACcyclohexylmethyl N-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-aminophenyl)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]carbamate
SMILESCC(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc[n+](C)c1)C(=O)NC(=O)OCC1CCCCC1)C1CCCCC1
InChIInChI=1S/C36H50N6O6/c1-24(43)38-30(20-25-15-17-29(37)18-16-25)33(44)40-32(28-13-7-4-8-14-28)35(46)39-31(21-27-12-9-19-42(2)22-27)34(45)41-36(47)48-23-26-10-5-3-6-11-26/h9,12,15-19,22,26,28,30-32H,3-8,10-11,13-14,20-21,23,37H2,1-2H3,(H3-,38,39,40,41,43,44,45,46,47)/p+1/t30-,31-,32-/m0/s1
InChIKeyKGWRBBXQPPNNDB-CPCREDONSA-O
MW663.84 g/mol
LogP2.77
Rot. Bonds13

About cyclohexylmethyl N-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-aminophenyl)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]carbamate

cyclohexylmethyl N-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-aminophenyl)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]carbamate (PubChem CID 10439372) has the molecular formula C36H51N6O6+ and a molecular weight of 663.84 g/mol. Its IUPAC name is cyclohexylmethyl N-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-aminophenyl)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]carbamate.

Molecular Properties

Compound Namecyclohexylmethyl N-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-aminophenyl)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]carbamate
PubChem CID10439372
Molecular FormulaC36H51N6O6+
Molecular Weight663.84 g/mol
Exact Mass663.39
IUPAC Namecyclohexylmethyl N-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-aminophenyl)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]carbamate
SMILESCC(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc[n+](C)c1)C(=O)NC(=O)OCC1CCCCC1)C1CCCCC1
InChIInChI=1S/C36H50N6O6/c1-24(43)38-30(20-25-15-17-29(37)18-16-25)33(44)40-32(28-13-7-4-8-14-28)35(46)39-31(21-27-12-9-19-42(2)22-27)34(45)41-36(47)48-23-26-10-5-3-6-11-26/h9,12,15-19,22,26,28,30-32H,3-8,10-11,13-14,20-21,23,37H2,1-2H3,(H3-,38,39,40,41,43,44,45,46,47)/p+1/t30-,31-,32-/m0/s1
InChIKeyKGWRBBXQPPNNDB-CPCREDONSA-O
XLogP2.77
TPSA172.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.84
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]amino]-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylacetate
CID 10373363
(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-3-cyclohexylpropanamide
CID 101146924
2-acetamido-N-[2-(4-aminophenyl)ethyl]-2-cyclopentylacetamide
CID 119547727
(2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-cyclohexylacetic acid;2-(trimethylazaniumyl)acetate
CID 87869811
[(1S)-1-cyclohexylethyl] (2S)-2-acetamido-3-phenylpropanoate
CID 90680452
(2S)-2-acetamido-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 155544214
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(S)-carboxy(cyclohexyl)methyl]amino]-4-oxobutanoic acid
CID 73350000
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-cyclohexylacetyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid
CID 10260077
(2S)-2-acetamido-3-(4-aminophenyl)propanamide
CID 96583613
methyl (2R)-3-[4-[[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-2-(propanoylamino)propanoate
CID 155036039
(2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine
CID 71411659
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl N-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-aminophenyl)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]carbamate?
The IUPAC name of cyclohexylmethyl N-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-aminophenyl)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]carbamate (CID 10439372) is cyclohexylmethyl N-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-aminophenyl)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]carbamate.
What is the SMILES notation for cyclohexylmethyl N-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-aminophenyl)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]carbamate?
The canonical SMILES for cyclohexylmethyl N-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-aminophenyl)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]carbamate is CC(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc[n+](C)c1)C(=O)NC(=O)OCC1CCCCC1)C1CCCCC1.
What is the InChIKey of cyclohexylmethyl N-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-aminophenyl)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]carbamate?
The InChIKey is KGWRBBXQPPNNDB-CPCREDONSA-O. The full InChI is InChI=1S/C36H50N6O6/c1-24(43)38-30(20-25-15-17-29(37)18-16-25)33(44)40-32(28-13-7-4-8-14-28)35(46)39-31(21-27-12-9-19-42(2)22-27)34(45)41-36(47)48-23-26-10-5-3-6-11-26/h9,12,15-19,22,26,28,30-32H,3-8,10-11,13-14,20-21,23,37H2,1-2H3,(H3-,38,39,40,41,43,44,45,46,47)/p+1/t30-,31-,32-/m0/s1.
What are the key properties of cyclohexylmethyl N-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-aminophenyl)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]carbamate?
cyclohexylmethyl N-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-aminophenyl)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]carbamate has a molecular weight of 663.84 g/mol, XLogP of 2.77, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl N-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-aminophenyl)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]carbamate is sourced from PubChem (CID 10439372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).