tert-butyl N-[N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-N'-(cyclohexylmethyl)carbamimidoyl]carbamate

C22H42N4O3 — CID 11122462

IUPACtert-butyl N-[N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-N'-(cyclohexylmethyl)carbamimidoyl]carbamate
SMILESCCCCNC(=O)[C@@H](N/C(=N/CC1CCCCC1)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C22H42N4O3/c1-7-8-14-23-19(27)18(16(2)3)25-20(26-21(28)29-22(4,5)6)24-15-17-12-10-9-11-13-17/h16-18H,7-15H2,1-6H3,(H,23,27)(H2,24,25,26,28)/t18-/m0/s1
InChIKeyCARVWAUQVTUYOP-SFHVURJKSA-N
MW410.60 g/mol
LogP3.98
Rot. Bonds8

About tert-butyl N-[N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-N'-(cyclohexylmethyl)carbamimidoyl]carbamate

tert-butyl N-[N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-N'-(cyclohexylmethyl)carbamimidoyl]carbamate (PubChem CID 11122462) has the molecular formula C22H42N4O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is tert-butyl N-[N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-N'-(cyclohexylmethyl)carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-N'-(cyclohexylmethyl)carbamimidoyl]carbamate
PubChem CID11122462
Molecular FormulaC22H42N4O3
Molecular Weight410.60 g/mol
Exact Mass410.33
IUPAC Nametert-butyl N-[N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-N'-(cyclohexylmethyl)carbamimidoyl]carbamate
SMILESCCCCNC(=O)[C@@H](N/C(=N/CC1CCCCC1)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C22H42N4O3/c1-7-8-14-23-19(27)18(16(2)3)25-20(26-21(28)29-22(4,5)6)24-15-17-12-10-9-11-13-17/h16-18H,7-15H2,1-6H3,(H,23,27)(H2,24,25,26,28)/t18-/m0/s1
InChIKeyCARVWAUQVTUYOP-SFHVURJKSA-N
XLogP3.98
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[1-(butylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 89203370
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(piperidin-4-ylmethyl)carbamimidoyl]carbamate
CID 53330323
tert-butyl N-[1-(butylamino)-1-oxopropan-2-yl]carbamate
CID 10824212
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[(3S)-pyrrolidin-3-yl]methyl]carbamimidoyl]carbamate
CID 53330326
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamate;ethane
CID 143423917
tert-butyl N-[(2R)-1-cyclohexylbutan-2-yl]carbamate
CID 70327629
tert-butyl N-[1-(hexan-2-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 62201361
tert-butyl N-[2-(cyclohexylmethylamino)butyl]carbamate
CID 107250927
tert-butyl N-[2-(cycloheptylmethylamino)-3-methylbutyl]carbamate
CID 107254308
tert-butyl N-[N'-(cyclohexylmethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(5-pyrrolidin-1-ylpentyl)carbamate
CID 11799398
tert-butyl N-[2-(cycloheptylamino)hexyl]carbamate
CID 107256430

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-N'-(cyclohexylmethyl)carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-N'-(cyclohexylmethyl)carbamimidoyl]carbamate (CID 11122462) is tert-butyl N-[N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-N'-(cyclohexylmethyl)carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-N'-(cyclohexylmethyl)carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-N'-(cyclohexylmethyl)carbamimidoyl]carbamate is CCCCNC(=O)[C@@H](N/C(=N/CC1CCCCC1)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-N'-(cyclohexylmethyl)carbamimidoyl]carbamate?
The InChIKey is CARVWAUQVTUYOP-SFHVURJKSA-N. The full InChI is InChI=1S/C22H42N4O3/c1-7-8-14-23-19(27)18(16(2)3)25-20(26-21(28)29-22(4,5)6)24-15-17-12-10-9-11-13-17/h16-18H,7-15H2,1-6H3,(H,23,27)(H2,24,25,26,28)/t18-/m0/s1.
What are the key properties of tert-butyl N-[N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-N'-(cyclohexylmethyl)carbamimidoyl]carbamate?
tert-butyl N-[N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-N'-(cyclohexylmethyl)carbamimidoyl]carbamate has a molecular weight of 410.60 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-N'-(cyclohexylmethyl)carbamimidoyl]carbamate is sourced from PubChem (CID 11122462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).