cis-methyl (1R,2S)-2-[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]cyclohexane-1-carboxylate

C26H30N4O3 — CID 23646282

IUPACcis-methyl (1R,2S)-2-[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]cyclohexane-1-carboxylate
SMILES[H]/N=C(\N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)N[C@H]3CCCC[C@H]3C(=O)OC)c2c1
InChIInChI=1S/C26H30N4O3/c1-33-26(32)18-9-5-6-10-23(18)30-25(31)20(13-16-7-3-2-4-8-16)21-15-29-22-12-11-17(24(27)28)14-19(21)22/h2-4,7-8,11-12,14-15,18,20,23,29H,5-6,9-10,13H2,1H3,(H3,27,28)(H,30,31)/t18-,20?,23+/m1/s1
InChIKeyQYQFYCXVJNUNSF-RAWUHTOPSA-N
MW446.55 g/mol
LogP3.63
Rot. Bonds7

About cis-methyl (1R,2S)-2-[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]cyclohexane-1-carboxylate

cis-methyl (1R,2S)-2-[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]cyclohexane-1-carboxylate (PubChem CID 23646282) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]cyclohexane-1-carboxylate
PubChem CID23646282
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Namecis-methyl (1R,2S)-2-[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]cyclohexane-1-carboxylate
SMILES[H]/N=C(\N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)N[C@H]3CCCC[C@H]3C(=O)OC)c2c1
InChIInChI=1S/C26H30N4O3/c1-33-26(32)18-9-5-6-10-23(18)30-25(31)20(13-16-7-3-2-4-8-16)21-15-29-22-12-11-17(24(27)28)14-19(21)22/h2-4,7-8,11-12,14-15,18,20,23,29H,5-6,9-10,13H2,1H3,(H3,27,28)(H,30,31)/t18-,20?,23+/m1/s1
InChIKeyQYQFYCXVJNUNSF-RAWUHTOPSA-N
XLogP3.63
TPSA121.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
CID 23646208
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate
CID 126008458
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate
CID 126008452
methyl 2-(benzylamino)cyclohexane-1-carboxylate
CID 171324800
2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]cyclohexane-1-carboxamide
CID 59600017
2-(5-carbamimidoyl-1H-indol-3-yl)-N-(4-phenylphenyl)acetamide
CID 18800618
cis-(1S,2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 24906019
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379
2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42651859
cis-methyl (1R,2S)-2-[[2-(2-fluorophenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 97028755
(2S)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 124772972
methyl (4S,5S)-2-benzyl-5-(3-carbamimidoylphenyl)-1,2-oxazolidine-4-carboxylate
CID 54148819

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]cyclohexane-1-carboxylate (CID 23646282) is cis-methyl (1R,2S)-2-[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]cyclohexane-1-carboxylate is [H]/N=C(\N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)N[C@H]3CCCC[C@H]3C(=O)OC)c2c1.
What is the InChIKey of cis-methyl (1R,2S)-2-[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is QYQFYCXVJNUNSF-RAWUHTOPSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-33-26(32)18-9-5-6-10-23(18)30-25(31)20(13-16-7-3-2-4-8-16)21-15-29-22-12-11-17(24(27)28)14-19(21)22/h2-4,7-8,11-12,14-15,18,20,23,29H,5-6,9-10,13H2,1H3,(H3,27,28)(H,30,31)/t18-,20?,23+/m1/s1.
What are the key properties of cis-methyl (1R,2S)-2-[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]cyclohexane-1-carboxylate?
cis-methyl (1R,2S)-2-[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 3.63, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 23646282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).