(2S)-1-[bis(cyclohexylamino)methylidene]-N-[(1S,2S)-2-[[(2S)-1-[bis(cyclohexylamino)methylidene]piperidin-1-ium-2-carbonyl]amino]-1,2-diphenylethyl]piperidin-1-ium-2-carboxamide

C52H80N8O2+2 — CID 139122274

IUPAC(2S)-1-[bis(cyclohexylamino)methylidene]-N-[(1S,2S)-2-[[(2S)-1-[bis(cyclohexylamino)methylidene]piperidin-1-ium-2-carbonyl]amino]-1,2-diphenylethyl]piperidin-1-ium-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1CCCC[N+]1=C(NC1CCCCC1)NC1CCCCC1)c1ccccc1)[C@@H]1CCCC[N+]1=C(NC1CCCCC1)NC1CCCCC1
InChIInChI=1S/C52H78N8O2/c61-49(45-35-19-21-37-59(45)51(53-41-27-11-3-12-28-41)54-42-29-13-4-14-30-42)57-47(39-23-7-1-8-24-39)48(40-25-9-2-10-26-40)58-50(62)46-36-20-22-38-60(46)52(55-43-31-15-5-16-32-43)56-44-33-17-6-18-34-44/h1-2,7-10,23-26,41-48H,3-6,11-22,27-38H2,(H4,53,54,55,56,57,58,61,62)/p+2/t45-,46-,47-,48-/m0/s1
InChIKeyVIEYXGYBQKEPHQ-KVXOYYPDSA-P
MW849.27 g/mol
LogP8.23
Rot. Bonds11

About (2S)-1-[bis(cyclohexylamino)methylidene]-N-[(1S,2S)-2-[[(2S)-1-[bis(cyclohexylamino)methylidene]piperidin-1-ium-2-carbonyl]amino]-1,2-diphenylethyl]piperidin-1-ium-2-carboxamide

(2S)-1-[bis(cyclohexylamino)methylidene]-N-[(1S,2S)-2-[[(2S)-1-[bis(cyclohexylamino)methylidene]piperidin-1-ium-2-carbonyl]amino]-1,2-diphenylethyl]piperidin-1-ium-2-carboxamide (PubChem CID 139122274) has the molecular formula C52H80N8O2+2 and a molecular weight of 849.27 g/mol. Its IUPAC name is (2S)-1-[bis(cyclohexylamino)methylidene]-N-[(1S,2S)-2-[[(2S)-1-[bis(cyclohexylamino)methylidene]piperidin-1-ium-2-carbonyl]amino]-1,2-diphenylethyl]piperidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[bis(cyclohexylamino)methylidene]-N-[(1S,2S)-2-[[(2S)-1-[bis(cyclohexylamino)methylidene]piperidin-1-ium-2-carbonyl]amino]-1,2-diphenylethyl]piperidin-1-ium-2-carboxamide
PubChem CID139122274
Molecular FormulaC52H80N8O2+2
Molecular Weight849.27 g/mol
Exact Mass848.64
IUPAC Name(2S)-1-[bis(cyclohexylamino)methylidene]-N-[(1S,2S)-2-[[(2S)-1-[bis(cyclohexylamino)methylidene]piperidin-1-ium-2-carbonyl]amino]-1,2-diphenylethyl]piperidin-1-ium-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1CCCC[N+]1=C(NC1CCCCC1)NC1CCCCC1)c1ccccc1)[C@@H]1CCCC[N+]1=C(NC1CCCCC1)NC1CCCCC1
InChIInChI=1S/C52H78N8O2/c61-49(45-35-19-21-37-59(45)51(53-41-27-11-3-12-28-41)54-42-29-13-4-14-30-42)57-47(39-23-7-1-8-24-39)48(40-25-9-2-10-26-40)58-50(62)46-36-20-22-38-60(46)52(55-43-31-15-5-16-32-43)56-44-33-17-6-18-34-44/h1-2,7-10,23-26,41-48H,3-6,11-22,27-38H2,(H4,53,54,55,56,57,58,61,62)/p+2/t45-,46-,47-,48-/m0/s1
InChIKeyVIEYXGYBQKEPHQ-KVXOYYPDSA-P
XLogP8.23
TPSA112.34 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.27
LogP ≤ 58.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S)-1-[bis(cyclohexylamino)methylidene]-N-[(1S,2S)-2-[[(2S)-1-[bis(cyclohexylamino)methylidene]piperidin-1-ium-2-carbonyl]amino]-1,2-diphenylethyl]piperidin-1-ium-2-carboxamide with MolForge

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Related Compounds

1-cyclohexyl-3-[2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
CID 15231966
1-cyclohexyl-3-[(1S,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
CID 70268253
(2R)-2-amino-N-cycloheptyl-2-phenylacetamide
CID 61148121
2-chloro-N-cyclohexyl-2-phenylacetamide
CID 11032339
1-(N,N'-dicyclohexylcarbamimidoyl)-N-[2-[[1-(N,N'-dicyclohexylcarbamimidoyl)pyrrolidine-2-carbonyl]amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide
CID 122384773
1-cyclohexyl-3-[(1R)-1-phenylethyl]urea
CID 840473
1-(3-chlorophenyl)-3-[2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
CID 54262033
1-(3-chlorophenyl)-3-[(1R,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
CID 57171555
(2R)-N-cyclohexyl-2-methoxy-2-phenylacetamide
CID 101462807
(2S)-2-(benzhydrylamino)-N-cyclopentylpropanamide
CID 8005843
N-cycloheptyl-2-phenylbutanamide
CID 2890971
1-cyclohexyl-3-[(R)-(2-methylphenyl)-phenylmethyl]urea
CID 100744634

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[bis(cyclohexylamino)methylidene]-N-[(1S,2S)-2-[[(2S)-1-[bis(cyclohexylamino)methylidene]piperidin-1-ium-2-carbonyl]amino]-1,2-diphenylethyl]piperidin-1-ium-2-carboxamide?
The IUPAC name of (2S)-1-[bis(cyclohexylamino)methylidene]-N-[(1S,2S)-2-[[(2S)-1-[bis(cyclohexylamino)methylidene]piperidin-1-ium-2-carbonyl]amino]-1,2-diphenylethyl]piperidin-1-ium-2-carboxamide (CID 139122274) is (2S)-1-[bis(cyclohexylamino)methylidene]-N-[(1S,2S)-2-[[(2S)-1-[bis(cyclohexylamino)methylidene]piperidin-1-ium-2-carbonyl]amino]-1,2-diphenylethyl]piperidin-1-ium-2-carboxamide.
What is the SMILES notation for (2S)-1-[bis(cyclohexylamino)methylidene]-N-[(1S,2S)-2-[[(2S)-1-[bis(cyclohexylamino)methylidene]piperidin-1-ium-2-carbonyl]amino]-1,2-diphenylethyl]piperidin-1-ium-2-carboxamide?
The canonical SMILES for (2S)-1-[bis(cyclohexylamino)methylidene]-N-[(1S,2S)-2-[[(2S)-1-[bis(cyclohexylamino)methylidene]piperidin-1-ium-2-carbonyl]amino]-1,2-diphenylethyl]piperidin-1-ium-2-carboxamide is O=C(N[C@@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1CCCC[N+]1=C(NC1CCCCC1)NC1CCCCC1)c1ccccc1)[C@@H]1CCCC[N+]1=C(NC1CCCCC1)NC1CCCCC1.
What is the InChIKey of (2S)-1-[bis(cyclohexylamino)methylidene]-N-[(1S,2S)-2-[[(2S)-1-[bis(cyclohexylamino)methylidene]piperidin-1-ium-2-carbonyl]amino]-1,2-diphenylethyl]piperidin-1-ium-2-carboxamide?
The InChIKey is VIEYXGYBQKEPHQ-KVXOYYPDSA-P. The full InChI is InChI=1S/C52H78N8O2/c61-49(45-35-19-21-37-59(45)51(53-41-27-11-3-12-28-41)54-42-29-13-4-14-30-42)57-47(39-23-7-1-8-24-39)48(40-25-9-2-10-26-40)58-50(62)46-36-20-22-38-60(46)52(55-43-31-15-5-16-32-43)56-44-33-17-6-18-34-44/h1-2,7-10,23-26,41-48H,3-6,11-22,27-38H2,(H4,53,54,55,56,57,58,61,62)/p+2/t45-,46-,47-,48-/m0/s1.
What are the key properties of (2S)-1-[bis(cyclohexylamino)methylidene]-N-[(1S,2S)-2-[[(2S)-1-[bis(cyclohexylamino)methylidene]piperidin-1-ium-2-carbonyl]amino]-1,2-diphenylethyl]piperidin-1-ium-2-carboxamide?
(2S)-1-[bis(cyclohexylamino)methylidene]-N-[(1S,2S)-2-[[(2S)-1-[bis(cyclohexylamino)methylidene]piperidin-1-ium-2-carbonyl]amino]-1,2-diphenylethyl]piperidin-1-ium-2-carboxamide has a molecular weight of 849.27 g/mol, XLogP of 8.23, 11 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[bis(cyclohexylamino)methylidene]-N-[(1S,2S)-2-[[(2S)-1-[bis(cyclohexylamino)methylidene]piperidin-1-ium-2-carbonyl]amino]-1,2-diphenylethyl]piperidin-1-ium-2-carboxamide is sourced from PubChem (CID 139122274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).