tert-butyl N-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]carbamate

C17H36N6O4 — CID 139252847

IUPACtert-butyl N-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C17H36N6O4/c1-17(2,3)27-16(26)23-22-15(25)13(9-5-7-11-19)21-14(24)12(20)8-4-6-10-18/h12-13H,4-11,18-20H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t12-,13-/m0/s1
InChIKeyCODLNAOPVYJPIX-STQMWFEESA-N
MW388.51 g/mol
LogP-0.39
Rot. Bonds11

About tert-butyl N-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]carbamate

tert-butyl N-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]carbamate (PubChem CID 139252847) has the molecular formula C17H36N6O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]carbamate
PubChem CID139252847
Molecular FormulaC17H36N6O4
Molecular Weight388.51 g/mol
Exact Mass388.28
IUPAC Nametert-butyl N-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C17H36N6O4/c1-17(2,3)27-16(26)23-22-15(25)13(9-5-7-11-19)21-14(24)12(20)8-4-6-10-18/h12-13H,4-11,18-20H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t12-,13-/m0/s1
InChIKeyCODLNAOPVYJPIX-STQMWFEESA-N
XLogP-0.39
TPSA174.59 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 5-0.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]carbamate with MolForge

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Related Compounds

tert-butyl N-[[(4S)-4-[[(2S)-2-amino-5-[[(2S)-1-[[(2S)-1,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1,5-dioxopentan-2-yl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]carbamate
CID 53360518
tert-butyl N-[6-amino-1-[[4-(2-aminohexanoylamino)-1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 166963922
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
(2R)-2,6-diamino-N-[(3R)-7-amino-2-oxoheptan-3-yl]hexanamide
CID 178156190
tert-butyl N-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]carbamate
CID 131713868
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
tert-butyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxoheptan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 59033722
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid
CID 88772976
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 125032952
methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
CID 54307119
methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoate
CID 101379021
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]carbamate (CID 139252847) is tert-butyl N-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]carbamate is CC(C)(C)OC(=O)NNC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN.
What is the InChIKey of tert-butyl N-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]carbamate?
The InChIKey is CODLNAOPVYJPIX-STQMWFEESA-N. The full InChI is InChI=1S/C17H36N6O4/c1-17(2,3)27-16(26)23-22-15(25)13(9-5-7-11-19)21-14(24)12(20)8-4-6-10-18/h12-13H,4-11,18-20H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t12-,13-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]carbamate?
tert-butyl N-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]carbamate has a molecular weight of 388.51 g/mol, XLogP of -0.39, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]carbamate is sourced from PubChem (CID 139252847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).