tert-butyl N-[6-amino-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]hexan-2-yl]carbamate;methanamine

C21H36N4O4 — CID 144982934

IUPACtert-butyl N-[6-amino-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]hexan-2-yl]carbamate;methanamine
SMILESCC(C)(C)OC(=O)NC(CCCCN)C(=O)NC(C=O)Cc1ccccc1.CN
InChIInChI=1S/C20H31N3O4.CH5N/c1-20(2,3)27-19(26)23-17(11-7-8-12-21)18(25)22-16(14-24)13-15-9-5-4-6-10-15;1-2/h4-6,9-10,14,16-17H,7-8,11-13,21H2,1-3H3,(H,22,25)(H,23,26);2H2,1H3
InChIKeyAUYGYAWJXKRRMF-UHFFFAOYSA-N
MW408.54 g/mol
LogP1.51
Rot. Bonds10

About tert-butyl N-[6-amino-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]hexan-2-yl]carbamate;methanamine

tert-butyl N-[6-amino-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]hexan-2-yl]carbamate;methanamine (PubChem CID 144982934) has the molecular formula C21H36N4O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is tert-butyl N-[6-amino-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]hexan-2-yl]carbamate;methanamine.

Molecular Properties

Compound Nametert-butyl N-[6-amino-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]hexan-2-yl]carbamate;methanamine
PubChem CID144982934
Molecular FormulaC21H36N4O4
Molecular Weight408.54 g/mol
Exact Mass408.27
IUPAC Nametert-butyl N-[6-amino-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]hexan-2-yl]carbamate;methanamine
SMILESCC(C)(C)OC(=O)NC(CCCCN)C(=O)NC(C=O)Cc1ccccc1.CN
InChIInChI=1S/C20H31N3O4.CH5N/c1-20(2,3)27-19(26)23-17(11-7-8-12-21)18(25)22-16(14-24)13-15-9-5-4-6-10-15;1-2/h4-6,9-10,14,16-17H,7-8,11-13,21H2,1-3H3,(H,22,25)(H,23,26);2H2,1H3
InChIKeyAUYGYAWJXKRRMF-UHFFFAOYSA-N
XLogP1.51
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-amino-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]hexan-2-yl]carbamate;methanamine with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid
CID 70500818
tert-butyl N-[(2R)-1-[[(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-phenylpropanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 5487606
tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 54313054
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 118707030
(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 11285372
5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-5-oxopentanoic acid
CID 10676715
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoylamino]-3-phenylpropanoate
CID 164740978
(2S)-2,6-diamino-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]hexanamide
CID 16750072
tert-butyl (2S)-6-amino-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoate
CID 138375877
benzyl N-[1-[[1-[(6-amino-1-oxohexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14488967
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
tert-butyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate;ethane;hexan-3-one;N-methylmethanamine
CID 144805784

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-amino-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]hexan-2-yl]carbamate;methanamine?
The IUPAC name of tert-butyl N-[6-amino-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]hexan-2-yl]carbamate;methanamine (CID 144982934) is tert-butyl N-[6-amino-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]hexan-2-yl]carbamate;methanamine.
What is the SMILES notation for tert-butyl N-[6-amino-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]hexan-2-yl]carbamate;methanamine?
The canonical SMILES for tert-butyl N-[6-amino-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]hexan-2-yl]carbamate;methanamine is CC(C)(C)OC(=O)NC(CCCCN)C(=O)NC(C=O)Cc1ccccc1.CN.
What is the InChIKey of tert-butyl N-[6-amino-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]hexan-2-yl]carbamate;methanamine?
The InChIKey is AUYGYAWJXKRRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4.CH5N/c1-20(2,3)27-19(26)23-17(11-7-8-12-21)18(25)22-16(14-24)13-15-9-5-4-6-10-15;1-2/h4-6,9-10,14,16-17H,7-8,11-13,21H2,1-3H3,(H,22,25)(H,23,26);2H2,1H3.
What are the key properties of tert-butyl N-[6-amino-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]hexan-2-yl]carbamate;methanamine?
tert-butyl N-[6-amino-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]hexan-2-yl]carbamate;methanamine has a molecular weight of 408.54 g/mol, XLogP of 1.51, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-amino-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]hexan-2-yl]carbamate;methanamine is sourced from PubChem (CID 144982934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).