tert-butyl N-cyclopropyl-N-[4-[[1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidin-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate

C27H49N5O6 — CID 139906782

IUPACtert-butyl N-cyclopropyl-N-[4-[[1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidin-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCN(C(=O)OC(C)(C)C)C1CC1)CC1CCN(C(=O)[C@@H](N)CC(N)=O)CC1
InChIInChI=1S/C27H49N5O6/c1-26(2,3)37-24(35)31(13-7-8-14-32(20-9-10-20)25(36)38-27(4,5)6)18-19-11-15-30(16-12-19)23(34)21(28)17-22(29)33/h19-21H,7-18,28H2,1-6H3,(H2,29,33)/t21-/m0/s1
InChIKeyJRIFDHGEWCOVFF-NRFANRHFSA-N
MW539.72 g/mol
LogP2.84
Rot. Bonds11

About tert-butyl N-cyclopropyl-N-[4-[[1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidin-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate

tert-butyl N-cyclopropyl-N-[4-[[1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidin-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate (PubChem CID 139906782) has the molecular formula C27H49N5O6 and a molecular weight of 539.72 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[4-[[1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidin-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[4-[[1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidin-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate
PubChem CID139906782
Molecular FormulaC27H49N5O6
Molecular Weight539.72 g/mol
Exact Mass539.37
IUPAC Nametert-butyl N-cyclopropyl-N-[4-[[1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidin-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCN(C(=O)OC(C)(C)C)C1CC1)CC1CCN(C(=O)[C@@H](N)CC(N)=O)CC1
InChIInChI=1S/C27H49N5O6/c1-26(2,3)37-24(35)31(13-7-8-14-32(20-9-10-20)25(36)38-27(4,5)6)18-19-11-15-30(16-12-19)23(34)21(28)17-22(29)33/h19-21H,7-18,28H2,1-6H3,(H2,29,33)/t21-/m0/s1
InChIKeyJRIFDHGEWCOVFF-NRFANRHFSA-N
XLogP2.84
TPSA148.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.72
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-cyclopropyl-N-[4-[[1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidin-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]methyl]-N-ethylcarbamate
CID 66566359
3-amino-4-(4-tert-butylpiperidin-1-yl)-4-oxobutanamide;hydrochloride
CID 119957116
tert-butyl N-[4-carbamoyloxy-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]-N-ethylcarbamate
CID 57060763
tert-butyl N-butyl-N-cyclopropylcarbamate
CID 63788161
3-[1-(2,4-diamino-4-oxobutanoyl)piperidin-4-yl]propanoic acid
CID 62215546
tert-butyl N-[[(3S)-1-(2-aminoacetyl)pyrrolidin-3-yl]methyl]-N-cyclopropylcarbamate
CID 96553670
benzyl 4-[[4-acetyloxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate
CID 139906718
tert-butyl N-(cyclohexylmethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]carbamate
CID 139906636
tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propyl]carbamate
CID 135248450
tert-butyl N-cyclopropyl-N-[3-(prop-2-ynylamino)propyl]carbamate
CID 107242920
tert-butyl N-(3-aminopropyl)-N-(4-methylcyclohexyl)carbamate
CID 50987781
ethyl 4-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 124907567

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[4-[[1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidin-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[4-[[1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidin-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate (CID 139906782) is tert-butyl N-cyclopropyl-N-[4-[[1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidin-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[4-[[1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidin-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[4-[[1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidin-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate is CC(C)(C)OC(=O)N(CCCCN(C(=O)OC(C)(C)C)C1CC1)CC1CCN(C(=O)[C@@H](N)CC(N)=O)CC1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[4-[[1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidin-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate?
The InChIKey is JRIFDHGEWCOVFF-NRFANRHFSA-N. The full InChI is InChI=1S/C27H49N5O6/c1-26(2,3)37-24(35)31(13-7-8-14-32(20-9-10-20)25(36)38-27(4,5)6)18-19-11-15-30(16-12-19)23(34)21(28)17-22(29)33/h19-21H,7-18,28H2,1-6H3,(H2,29,33)/t21-/m0/s1.
What are the key properties of tert-butyl N-cyclopropyl-N-[4-[[1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidin-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate?
tert-butyl N-cyclopropyl-N-[4-[[1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidin-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate has a molecular weight of 539.72 g/mol, XLogP of 2.84, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[4-[[1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidin-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate is sourced from PubChem (CID 139906782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).