tert-butyl N-[N'-(cyclohexylmethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(5-pyrrolidin-1-ylpentyl)carbamate

C27H50N4O4 — CID 11799398

IUPACtert-butyl N-[N'-(cyclohexylmethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(5-pyrrolidin-1-ylpentyl)carbamate
SMILESCC(C)(C)OC(=O)N/C(=N\CC1CCCCC1)N(CCCCCN1CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H50N4O4/c1-26(2,3)34-24(32)29-23(28-21-22-15-9-7-10-16-22)31(25(33)35-27(4,5)6)20-12-8-11-17-30-18-13-14-19-30/h22H,7-21H2,1-6H3,(H,28,29,32)
InChIKeyPPFVXPSTRTTWOH-UHFFFAOYSA-N
MW494.72 g/mol
LogP5.95
Rot. Bonds8

About tert-butyl N-[N'-(cyclohexylmethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(5-pyrrolidin-1-ylpentyl)carbamate

tert-butyl N-[N'-(cyclohexylmethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(5-pyrrolidin-1-ylpentyl)carbamate (PubChem CID 11799398) has the molecular formula C27H50N4O4 and a molecular weight of 494.72 g/mol. Its IUPAC name is tert-butyl N-[N'-(cyclohexylmethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(5-pyrrolidin-1-ylpentyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-(cyclohexylmethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(5-pyrrolidin-1-ylpentyl)carbamate
PubChem CID11799398
Molecular FormulaC27H50N4O4
Molecular Weight494.72 g/mol
Exact Mass494.38
IUPAC Nametert-butyl N-[N'-(cyclohexylmethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(5-pyrrolidin-1-ylpentyl)carbamate
SMILESCC(C)(C)OC(=O)N/C(=N\CC1CCCCC1)N(CCCCCN1CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H50N4O4/c1-26(2,3)34-24(32)29-23(28-21-22-15-9-7-10-16-22)31(25(33)35-27(4,5)6)20-12-8-11-17-30-18-13-14-19-30/h22H,7-21H2,1-6H3,(H,28,29,32)
InChIKeyPPFVXPSTRTTWOH-UHFFFAOYSA-N
XLogP5.95
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[N'-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4-pyrrolidin-1-ylbutyl)carbamate
CID 10649329
tert-butyl N-[N'-[(4-bromophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(3-pyrrolidin-1-ylpropyl)carbamate
CID 11800563
tert-butyl N-[(4-methoxyphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate
CID 22500480
tert-butyl N-[(2S)-3-cyclohexyl-1-oxo-1-(2-piperidin-1-ylethylamino)propan-2-yl]carbamate
CID 67038034
tert-butyl N-[N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-N'-(cyclohexylmethyl)carbamimidoyl]carbamate
CID 11122462
2-(cyclohexylmethyl)-1-(5-pyrrolidin-1-ylpentyl)guanidine
CID 10589924
tert-butyl N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(2-piperidin-1-ylethyl)amino]ethyl]carbamate
CID 151865533
methyl N-methyl-N-(6-piperidin-1-ylhexyl)carbamate
CID 110459514
tert-butyl 4-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111070901
tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-(cyclohexylmethyl)-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate
CID 137441667
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
tert-butyl N-[3-[(2R,3R)-2,3-dihydroxy-8-azaspiro[4.5]decan-8-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171548637

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-(cyclohexylmethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(5-pyrrolidin-1-ylpentyl)carbamate?
The IUPAC name of tert-butyl N-[N'-(cyclohexylmethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(5-pyrrolidin-1-ylpentyl)carbamate (CID 11799398) is tert-butyl N-[N'-(cyclohexylmethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(5-pyrrolidin-1-ylpentyl)carbamate.
What is the SMILES notation for tert-butyl N-[N'-(cyclohexylmethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(5-pyrrolidin-1-ylpentyl)carbamate?
The canonical SMILES for tert-butyl N-[N'-(cyclohexylmethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(5-pyrrolidin-1-ylpentyl)carbamate is CC(C)(C)OC(=O)N/C(=N\CC1CCCCC1)N(CCCCCN1CCCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-(cyclohexylmethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(5-pyrrolidin-1-ylpentyl)carbamate?
The InChIKey is PPFVXPSTRTTWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N4O4/c1-26(2,3)34-24(32)29-23(28-21-22-15-9-7-10-16-22)31(25(33)35-27(4,5)6)20-12-8-11-17-30-18-13-14-19-30/h22H,7-21H2,1-6H3,(H,28,29,32).
What are the key properties of tert-butyl N-[N'-(cyclohexylmethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(5-pyrrolidin-1-ylpentyl)carbamate?
tert-butyl N-[N'-(cyclohexylmethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(5-pyrrolidin-1-ylpentyl)carbamate has a molecular weight of 494.72 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-(cyclohexylmethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(5-pyrrolidin-1-ylpentyl)carbamate is sourced from PubChem (CID 11799398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).