tert-butyl N-[5-amino-6-oxo-6-[[5-oxo-5-(pentan-2-ylamino)pentan-2-yl]amino]hexyl]carbamate

C21H42N4O4 — CID 166964540

IUPACtert-butyl N-[5-amino-6-oxo-6-[[5-oxo-5-(pentan-2-ylamino)pentan-2-yl]amino]hexyl]carbamate
SMILESCCCC(C)NC(=O)CCC(C)NC(=O)C(N)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H42N4O4/c1-7-10-15(2)24-18(26)13-12-16(3)25-19(27)17(22)11-8-9-14-23-20(28)29-21(4,5)6/h15-17H,7-14,22H2,1-6H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeyTUQYWLONHKKFRJ-UHFFFAOYSA-N
MW414.59 g/mol
LogP2.60
Rot. Bonds13

About tert-butyl N-[5-amino-6-oxo-6-[[5-oxo-5-(pentan-2-ylamino)pentan-2-yl]amino]hexyl]carbamate

tert-butyl N-[5-amino-6-oxo-6-[[5-oxo-5-(pentan-2-ylamino)pentan-2-yl]amino]hexyl]carbamate (PubChem CID 166964540) has the molecular formula C21H42N4O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is tert-butyl N-[5-amino-6-oxo-6-[[5-oxo-5-(pentan-2-ylamino)pentan-2-yl]amino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-6-oxo-6-[[5-oxo-5-(pentan-2-ylamino)pentan-2-yl]amino]hexyl]carbamate
PubChem CID166964540
Molecular FormulaC21H42N4O4
Molecular Weight414.59 g/mol
Exact Mass414.32
IUPAC Nametert-butyl N-[5-amino-6-oxo-6-[[5-oxo-5-(pentan-2-ylamino)pentan-2-yl]amino]hexyl]carbamate
SMILESCCCC(C)NC(=O)CCC(C)NC(=O)C(N)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H42N4O4/c1-7-10-15(2)24-18(26)13-12-16(3)25-19(27)17(22)11-8-9-14-23-20(28)29-21(4,5)6/h15-17H,7-14,22H2,1-6H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeyTUQYWLONHKKFRJ-UHFFFAOYSA-N
XLogP2.60
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-amino-6-oxo-6-[[5-oxo-5-(pentan-2-ylamino)pentan-2-yl]amino]hexyl]carbamate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoate
CID 131716853
tert-butyl N-[4-(hexan-2-ylamino)-4-oxobutyl]carbamate
CID 62198577
tert-butyl N-[5-amino-6-[[1-[[1-[6-(dodecanoylamino)hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 166082007
dibutyl 2-[[2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanedioate
CID 167423905
tert-butyl N-[4-(butan-2-ylamino)-4-oxobutyl]carbamate
CID 24688510
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
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-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
tert-butyl N-[3-(pentan-2-ylamino)propyl]carbamate
CID 81344324
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
(2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid
CID 170607216

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-6-oxo-6-[[5-oxo-5-(pentan-2-ylamino)pentan-2-yl]amino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-6-oxo-6-[[5-oxo-5-(pentan-2-ylamino)pentan-2-yl]amino]hexyl]carbamate (CID 166964540) is tert-butyl N-[5-amino-6-oxo-6-[[5-oxo-5-(pentan-2-ylamino)pentan-2-yl]amino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-6-oxo-6-[[5-oxo-5-(pentan-2-ylamino)pentan-2-yl]amino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-6-oxo-6-[[5-oxo-5-(pentan-2-ylamino)pentan-2-yl]amino]hexyl]carbamate is CCCC(C)NC(=O)CCC(C)NC(=O)C(N)CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-amino-6-oxo-6-[[5-oxo-5-(pentan-2-ylamino)pentan-2-yl]amino]hexyl]carbamate?
The InChIKey is TUQYWLONHKKFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4O4/c1-7-10-15(2)24-18(26)13-12-16(3)25-19(27)17(22)11-8-9-14-23-20(28)29-21(4,5)6/h15-17H,7-14,22H2,1-6H3,(H,23,28)(H,24,26)(H,25,27).
What are the key properties of tert-butyl N-[5-amino-6-oxo-6-[[5-oxo-5-(pentan-2-ylamino)pentan-2-yl]amino]hexyl]carbamate?
tert-butyl N-[5-amino-6-oxo-6-[[5-oxo-5-(pentan-2-ylamino)pentan-2-yl]amino]hexyl]carbamate has a molecular weight of 414.59 g/mol, XLogP of 2.60, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-6-oxo-6-[[5-oxo-5-(pentan-2-ylamino)pentan-2-yl]amino]hexyl]carbamate is sourced from PubChem (CID 166964540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).