(2S)-1-[bis(cyclohexylamino)methyl]-N-[(1S,2S)-2-[[(2S)-1-(N,N'-dicyclohexylcarbamimidoyl)piperidine-2-carbonyl]amino]-1,2-diphenylethyl]piperidine-2-carboxamide

C52H80N8O2 — CID 134840201

IUPAC(2S)-1-[bis(cyclohexylamino)methyl]-N-[(1S,2S)-2-[[(2S)-1-(N,N'-dicyclohexylcarbamimidoyl)piperidine-2-carbonyl]amino]-1,2-diphenylethyl]piperidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1CCCCN1C(NC1CCCCC1)NC1CCCCC1)c1ccccc1)[C@@H]1CCCCN1/C(=N/C1CCCCC1)NC1CCCCC1
InChIInChI=1S/C52H80N8O2/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/h1-2,7-10,23-26,41-48,51,53-54H,3-6,11-22,27-38H2,(H,55,56)(H,57,61)(H,58,62)/t45-,46-,47-,48-/m0/s1
InChIKeyLCMIWSPLSMSEOR-KVXOYYPDSA-N
MW849.27 g/mol
LogP9.15
Rot. Bonds14

About (2S)-1-[bis(cyclohexylamino)methyl]-N-[(1S,2S)-2-[[(2S)-1-(N,N'-dicyclohexylcarbamimidoyl)piperidine-2-carbonyl]amino]-1,2-diphenylethyl]piperidine-2-carboxamide

(2S)-1-[bis(cyclohexylamino)methyl]-N-[(1S,2S)-2-[[(2S)-1-(N,N'-dicyclohexylcarbamimidoyl)piperidine-2-carbonyl]amino]-1,2-diphenylethyl]piperidine-2-carboxamide (PubChem CID 134840201) has the molecular formula C52H80N8O2 and a molecular weight of 849.27 g/mol. Its IUPAC name is (2S)-1-[bis(cyclohexylamino)methyl]-N-[(1S,2S)-2-[[(2S)-1-(N,N'-dicyclohexylcarbamimidoyl)piperidine-2-carbonyl]amino]-1,2-diphenylethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[bis(cyclohexylamino)methyl]-N-[(1S,2S)-2-[[(2S)-1-(N,N'-dicyclohexylcarbamimidoyl)piperidine-2-carbonyl]amino]-1,2-diphenylethyl]piperidine-2-carboxamide
PubChem CID134840201
Molecular FormulaC52H80N8O2
Molecular Weight849.27 g/mol
Exact Mass848.64
IUPAC Name(2S)-1-[bis(cyclohexylamino)methyl]-N-[(1S,2S)-2-[[(2S)-1-(N,N'-dicyclohexylcarbamimidoyl)piperidine-2-carbonyl]amino]-1,2-diphenylethyl]piperidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1CCCCN1C(NC1CCCCC1)NC1CCCCC1)c1ccccc1)[C@@H]1CCCCN1/C(=N/C1CCCCC1)NC1CCCCC1
InChIInChI=1S/C52H80N8O2/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/h1-2,7-10,23-26,41-48,51,53-54H,3-6,11-22,27-38H2,(H,55,56)(H,57,61)(H,58,62)/t45-,46-,47-,48-/m0/s1
InChIKeyLCMIWSPLSMSEOR-KVXOYYPDSA-N
XLogP9.15
TPSA113.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.27
LogP ≤ 59.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(N,N'-dicyclohexylcarbamimidoyl)-N-[2-[[1-(N,N'-dicyclohexylcarbamimidoyl)pyrrolidine-2-carbonyl]amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide
CID 122384773
(2S)-1-(N,N'-dicyclohexylcarbamimidoyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 71546124
1-cyclohexyl-3-[(1S,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
CID 70268253
1-cyclohexyl-3-[2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
CID 15231966
N,N'-dicyclohexylaziridine-1-carboximidamide
CID 566641
N,N'-dicyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 11702851
(2S)-2-N-cyclopentyl-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 1468810
(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
benzhydryl N,N'-dicyclohexylcarbamimidate
CID 142630234
[(1S,2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-1,2-diphenylethyl] acetate
CID 11618135
phenyl 2-(cyclohexylcarbamoyl)pyrrolidine-1-carboxylate
CID 3112487
1-(2-chloro-2-phenylacetyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 60948630

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[bis(cyclohexylamino)methyl]-N-[(1S,2S)-2-[[(2S)-1-(N,N'-dicyclohexylcarbamimidoyl)piperidine-2-carbonyl]amino]-1,2-diphenylethyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[bis(cyclohexylamino)methyl]-N-[(1S,2S)-2-[[(2S)-1-(N,N'-dicyclohexylcarbamimidoyl)piperidine-2-carbonyl]amino]-1,2-diphenylethyl]piperidine-2-carboxamide (CID 134840201) is (2S)-1-[bis(cyclohexylamino)methyl]-N-[(1S,2S)-2-[[(2S)-1-(N,N'-dicyclohexylcarbamimidoyl)piperidine-2-carbonyl]amino]-1,2-diphenylethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[bis(cyclohexylamino)methyl]-N-[(1S,2S)-2-[[(2S)-1-(N,N'-dicyclohexylcarbamimidoyl)piperidine-2-carbonyl]amino]-1,2-diphenylethyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[bis(cyclohexylamino)methyl]-N-[(1S,2S)-2-[[(2S)-1-(N,N'-dicyclohexylcarbamimidoyl)piperidine-2-carbonyl]amino]-1,2-diphenylethyl]piperidine-2-carboxamide is O=C(N[C@@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1CCCCN1C(NC1CCCCC1)NC1CCCCC1)c1ccccc1)[C@@H]1CCCCN1/C(=N/C1CCCCC1)NC1CCCCC1.
What is the InChIKey of (2S)-1-[bis(cyclohexylamino)methyl]-N-[(1S,2S)-2-[[(2S)-1-(N,N'-dicyclohexylcarbamimidoyl)piperidine-2-carbonyl]amino]-1,2-diphenylethyl]piperidine-2-carboxamide?
The InChIKey is LCMIWSPLSMSEOR-KVXOYYPDSA-N. The full InChI is InChI=1S/C52H80N8O2/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/h1-2,7-10,23-26,41-48,51,53-54H,3-6,11-22,27-38H2,(H,55,56)(H,57,61)(H,58,62)/t45-,46-,47-,48-/m0/s1.
What are the key properties of (2S)-1-[bis(cyclohexylamino)methyl]-N-[(1S,2S)-2-[[(2S)-1-(N,N'-dicyclohexylcarbamimidoyl)piperidine-2-carbonyl]amino]-1,2-diphenylethyl]piperidine-2-carboxamide?
(2S)-1-[bis(cyclohexylamino)methyl]-N-[(1S,2S)-2-[[(2S)-1-(N,N'-dicyclohexylcarbamimidoyl)piperidine-2-carbonyl]amino]-1,2-diphenylethyl]piperidine-2-carboxamide has a molecular weight of 849.27 g/mol, XLogP of 9.15, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[bis(cyclohexylamino)methyl]-N-[(1S,2S)-2-[[(2S)-1-(N,N'-dicyclohexylcarbamimidoyl)piperidine-2-carbonyl]amino]-1,2-diphenylethyl]piperidine-2-carboxamide is sourced from PubChem (CID 134840201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).