1-(N,N'-dicyclohexylcarbamimidoyl)-N-[2-[[1-(N,N'-dicyclohexylcarbamimidoyl)pyrrolidine-2-carbonyl]amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide

C50H74N8O2 — CID 122384773

IUPAC1-(N,N'-dicyclohexylcarbamimidoyl)-N-[2-[[1-(N,N'-dicyclohexylcarbamimidoyl)pyrrolidine-2-carbonyl]amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide
SMILESO=C(NC(c1ccccc1)C(NC(=O)C1CCCN1/C(=N/C1CCCCC1)NC1CCCCC1)c1ccccc1)C1CCCN1/C(=N/C1CCCCC1)NC1CCCCC1
InChIInChI=1S/C50H74N8O2/c59-47(43-33-19-35-57(43)49(51-39-25-11-3-12-26-39)52-40-27-13-4-14-28-40)55-45(37-21-7-1-8-22-37)46(38-23-9-2-10-24-38)56-48(60)44-34-20-36-58(44)50(53-41-29-15-5-16-30-41)54-42-31-17-6-18-32-42/h1-2,7-10,21-24,39-46H,3-6,11-20,25-36H2,(H,51,52)(H,53,54)(H,55,59)(H,56,60)
InChIKeyMNPFORPRNSEILH-UHFFFAOYSA-N
MW819.20 g/mol
LogP8.85
Rot. Bonds11

About 1-(N,N'-dicyclohexylcarbamimidoyl)-N-[2-[[1-(N,N'-dicyclohexylcarbamimidoyl)pyrrolidine-2-carbonyl]amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide

1-(N,N'-dicyclohexylcarbamimidoyl)-N-[2-[[1-(N,N'-dicyclohexylcarbamimidoyl)pyrrolidine-2-carbonyl]amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide (PubChem CID 122384773) has the molecular formula C50H74N8O2 and a molecular weight of 819.20 g/mol. Its IUPAC name is 1-(N,N'-dicyclohexylcarbamimidoyl)-N-[2-[[1-(N,N'-dicyclohexylcarbamimidoyl)pyrrolidine-2-carbonyl]amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(N,N'-dicyclohexylcarbamimidoyl)-N-[2-[[1-(N,N'-dicyclohexylcarbamimidoyl)pyrrolidine-2-carbonyl]amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide
PubChem CID122384773
Molecular FormulaC50H74N8O2
Molecular Weight819.20 g/mol
Exact Mass818.59
IUPAC Name1-(N,N'-dicyclohexylcarbamimidoyl)-N-[2-[[1-(N,N'-dicyclohexylcarbamimidoyl)pyrrolidine-2-carbonyl]amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide
SMILESO=C(NC(c1ccccc1)C(NC(=O)C1CCCN1/C(=N/C1CCCCC1)NC1CCCCC1)c1ccccc1)C1CCCN1/C(=N/C1CCCCC1)NC1CCCCC1
InChIInChI=1S/C50H74N8O2/c59-47(43-33-19-35-57(43)49(51-39-25-11-3-12-26-39)52-40-27-13-4-14-28-40)55-45(37-21-7-1-8-22-37)46(38-23-9-2-10-24-38)56-48(60)44-34-20-36-58(44)50(53-41-29-15-5-16-30-41)54-42-31-17-6-18-32-42/h1-2,7-10,21-24,39-46H,3-6,11-20,25-36H2,(H,51,52)(H,53,54)(H,55,59)(H,56,60)
InChIKeyMNPFORPRNSEILH-UHFFFAOYSA-N
XLogP8.85
TPSA113.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.20
LogP ≤ 58.85
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

(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
(2S)-1-(N,N'-dicyclohexylcarbamimidoyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 71546124
1-cyclohexyl-3-[2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
CID 15231966
1-cyclohexyl-3-[(1S,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
CID 70268253
(2S)-2-N-cyclopentyl-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 1468810
phenyl 2-(cyclohexylcarbamoyl)pyrrolidine-1-carboxylate
CID 3112487
(2R)-N-cycloheptyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 95190248
1-(2-chloro-2-phenylacetyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 60948630
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
CID 124682814
(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
N,N'-dicyclohexylaziridine-1-carboximidamide
CID 566641
benzhydryl N,N'-dicyclohexylcarbamimidate
CID 142630234

Frequently Asked Questions

What is the IUPAC name of 1-(N,N'-dicyclohexylcarbamimidoyl)-N-[2-[[1-(N,N'-dicyclohexylcarbamimidoyl)pyrrolidine-2-carbonyl]amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(N,N'-dicyclohexylcarbamimidoyl)-N-[2-[[1-(N,N'-dicyclohexylcarbamimidoyl)pyrrolidine-2-carbonyl]amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide (CID 122384773) is 1-(N,N'-dicyclohexylcarbamimidoyl)-N-[2-[[1-(N,N'-dicyclohexylcarbamimidoyl)pyrrolidine-2-carbonyl]amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(N,N'-dicyclohexylcarbamimidoyl)-N-[2-[[1-(N,N'-dicyclohexylcarbamimidoyl)pyrrolidine-2-carbonyl]amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(N,N'-dicyclohexylcarbamimidoyl)-N-[2-[[1-(N,N'-dicyclohexylcarbamimidoyl)pyrrolidine-2-carbonyl]amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide is O=C(NC(c1ccccc1)C(NC(=O)C1CCCN1/C(=N/C1CCCCC1)NC1CCCCC1)c1ccccc1)C1CCCN1/C(=N/C1CCCCC1)NC1CCCCC1.
What is the InChIKey of 1-(N,N'-dicyclohexylcarbamimidoyl)-N-[2-[[1-(N,N'-dicyclohexylcarbamimidoyl)pyrrolidine-2-carbonyl]amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide?
The InChIKey is MNPFORPRNSEILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H74N8O2/c59-47(43-33-19-35-57(43)49(51-39-25-11-3-12-26-39)52-40-27-13-4-14-28-40)55-45(37-21-7-1-8-22-37)46(38-23-9-2-10-24-38)56-48(60)44-34-20-36-58(44)50(53-41-29-15-5-16-30-41)54-42-31-17-6-18-32-42/h1-2,7-10,21-24,39-46H,3-6,11-20,25-36H2,(H,51,52)(H,53,54)(H,55,59)(H,56,60).
What are the key properties of 1-(N,N'-dicyclohexylcarbamimidoyl)-N-[2-[[1-(N,N'-dicyclohexylcarbamimidoyl)pyrrolidine-2-carbonyl]amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide?
1-(N,N'-dicyclohexylcarbamimidoyl)-N-[2-[[1-(N,N'-dicyclohexylcarbamimidoyl)pyrrolidine-2-carbonyl]amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide has a molecular weight of 819.20 g/mol, XLogP of 8.85, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N,N'-dicyclohexylcarbamimidoyl)-N-[2-[[1-(N,N'-dicyclohexylcarbamimidoyl)pyrrolidine-2-carbonyl]amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122384773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).