tert-butyl N-[(5S)-5-amino-6-[4-(4-amino-3-methylphenyl)-2-methylanilino]-6-oxohexyl]carbamate

C25H36N4O3 — CID 155476618

IUPACtert-butyl N-[(5S)-5-amino-6-[4-(4-amino-3-methylphenyl)-2-methylanilino]-6-oxohexyl]carbamate
SMILESCc1cc(-c2ccc(NC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C)c(C)c2)ccc1N
InChIInChI=1S/C25H36N4O3/c1-16-14-18(9-11-20(16)26)19-10-12-22(17(2)15-19)29-23(30)21(27)8-6-7-13-28-24(31)32-25(3,4)5/h9-12,14-15,21H,6-8,13,26-27H2,1-5H3,(H,28,31)(H,29,30)/t21-/m0/s1
InChIKeyIUSQUPPRZQFUDO-NRFANRHFSA-N
MW440.59 g/mol
LogP4.51
Rot. Bonds8

About tert-butyl N-[(5S)-5-amino-6-[4-(4-amino-3-methylphenyl)-2-methylanilino]-6-oxohexyl]carbamate

tert-butyl N-[(5S)-5-amino-6-[4-(4-amino-3-methylphenyl)-2-methylanilino]-6-oxohexyl]carbamate (PubChem CID 155476618) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-amino-6-[4-(4-amino-3-methylphenyl)-2-methylanilino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-amino-6-[4-(4-amino-3-methylphenyl)-2-methylanilino]-6-oxohexyl]carbamate
PubChem CID155476618
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Nametert-butyl N-[(5S)-5-amino-6-[4-(4-amino-3-methylphenyl)-2-methylanilino]-6-oxohexyl]carbamate
SMILESCc1cc(-c2ccc(NC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C)c(C)c2)ccc1N
InChIInChI=1S/C25H36N4O3/c1-16-14-18(9-11-20(16)26)19-10-12-22(17(2)15-19)29-23(30)21(27)8-6-7-13-28-24(31)32-25(3,4)5/h9-12,14-15,21H,6-8,13,26-27H2,1-5H3,(H,28,31)(H,29,30)/t21-/m0/s1
InChIKeyIUSQUPPRZQFUDO-NRFANRHFSA-N
XLogP4.51
TPSA119.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5S)-5-amino-6-[4-(4-amino-3-methylphenyl)-2-methylanilino]-6-oxohexyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[3-[(4-amino-3-methylbenzoyl)amino]propyl]carbamate
CID 104932611
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
tert-butyl N-[(5S)-5-amino-6-[(3-chlorophenyl)methylamino]-6-oxohexyl]carbamate
CID 118899202
tert-butyl N-[(5S)-5-amino-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate
CID 156819595
2-[[(2S)-2-[[(2S)-3-[5-(4-amino-3-methylphenyl)-2-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetic acid
CID 89099205
2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
CID 143611602
tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate
CID 87097822
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
(2R)-6-amino-N-(4-nitrophenyl)-2-(2-oxopropyl)hexanamide;tert-butyl N-[(5S)-5-amino-6-(4-nitroanilino)-6-oxohexyl]carbamate;tert-butyl N-[(5R)-5-[(4-nitrophenyl)carbamoyl]-7-oxooctyl]carbamate
CID 161324461
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid
CID 174885658

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-amino-6-[4-(4-amino-3-methylphenyl)-2-methylanilino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-amino-6-[4-(4-amino-3-methylphenyl)-2-methylanilino]-6-oxohexyl]carbamate (CID 155476618) is tert-butyl N-[(5S)-5-amino-6-[4-(4-amino-3-methylphenyl)-2-methylanilino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-amino-6-[4-(4-amino-3-methylphenyl)-2-methylanilino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-amino-6-[4-(4-amino-3-methylphenyl)-2-methylanilino]-6-oxohexyl]carbamate is Cc1cc(-c2ccc(NC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C)c(C)c2)ccc1N.
What is the InChIKey of tert-butyl N-[(5S)-5-amino-6-[4-(4-amino-3-methylphenyl)-2-methylanilino]-6-oxohexyl]carbamate?
The InChIKey is IUSQUPPRZQFUDO-NRFANRHFSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-16-14-18(9-11-20(16)26)19-10-12-22(17(2)15-19)29-23(30)21(27)8-6-7-13-28-24(31)32-25(3,4)5/h9-12,14-15,21H,6-8,13,26-27H2,1-5H3,(H,28,31)(H,29,30)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-amino-6-[4-(4-amino-3-methylphenyl)-2-methylanilino]-6-oxohexyl]carbamate?
tert-butyl N-[(5S)-5-amino-6-[4-(4-amino-3-methylphenyl)-2-methylanilino]-6-oxohexyl]carbamate has a molecular weight of 440.59 g/mol, XLogP of 4.51, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-amino-6-[4-(4-amino-3-methylphenyl)-2-methylanilino]-6-oxohexyl]carbamate is sourced from PubChem (CID 155476618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).