tert-butyl N-[9-amino-4-(5-aminopentyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]carbamate

C24H50N4O4 — CID 57208248

IUPACtert-butyl N-[9-amino-4-(5-aminopentyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(CCCCCN)(CCCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H50N4O4/c1-22(2,3)31-20(29)27-19-13-16-24(14-9-7-11-17-25,15-10-8-12-18-26)28-21(30)32-23(4,5)6/h7-19,25-26H2,1-6H3,(H,27,29)(H,28,30)
InChIKeyDYKMFXCDDDFNNH-UHFFFAOYSA-N
MW458.69 g/mol
LogP4.59
Rot. Bonds15

About tert-butyl N-[9-amino-4-(5-aminopentyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]carbamate

tert-butyl N-[9-amino-4-(5-aminopentyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]carbamate (PubChem CID 57208248) has the molecular formula C24H50N4O4 and a molecular weight of 458.69 g/mol. Its IUPAC name is tert-butyl N-[9-amino-4-(5-aminopentyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-amino-4-(5-aminopentyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]carbamate
PubChem CID57208248
Molecular FormulaC24H50N4O4
Molecular Weight458.69 g/mol
Exact Mass458.38
IUPAC Nametert-butyl N-[9-amino-4-(5-aminopentyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(CCCCCN)(CCCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H50N4O4/c1-22(2,3)31-20(29)27-19-13-16-24(14-9-7-11-17-25,15-10-8-12-18-26)28-21(30)32-23(4,5)6/h7-19,25-26H2,1-6H3,(H,27,29)(H,28,30)
InChIKeyDYKMFXCDDDFNNH-UHFFFAOYSA-N
XLogP4.59
TPSA128.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.69
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 87525773
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CID 10576339
tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
CID 18941878
tert-butyl N-(10-amino-5,5,8,8-tetramethyldecyl)carbamate
CID 169146336
tert-butyl N-(5-amino-4,4-dimethylpentyl)carbamate
CID 72943143
tert-butyl N-[3-(2-aminoethoxy)propyl]carbamate
CID 87187149
tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate
CID 59987238
tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
CID 175666351
5-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10752948
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
3-aminopropyl-[3-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]propyl]-dimethylazanium
CID 57143385
tert-butyl N-(3-aminopropyl)-N-[6-[(2-methylpropan-2-yl)oxycarbonyl-[8-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]octyl]amino]hexyl]carbamate
CID 11803452

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-amino-4-(5-aminopentyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]carbamate?
The IUPAC name of tert-butyl N-[9-amino-4-(5-aminopentyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]carbamate (CID 57208248) is tert-butyl N-[9-amino-4-(5-aminopentyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]carbamate.
What is the SMILES notation for tert-butyl N-[9-amino-4-(5-aminopentyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]carbamate?
The canonical SMILES for tert-butyl N-[9-amino-4-(5-aminopentyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]carbamate is CC(C)(C)OC(=O)NCCCC(CCCCCN)(CCCCCN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[9-amino-4-(5-aminopentyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]carbamate?
The InChIKey is DYKMFXCDDDFNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50N4O4/c1-22(2,3)31-20(29)27-19-13-16-24(14-9-7-11-17-25,15-10-8-12-18-26)28-21(30)32-23(4,5)6/h7-19,25-26H2,1-6H3,(H,27,29)(H,28,30).
What are the key properties of tert-butyl N-[9-amino-4-(5-aminopentyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]carbamate?
tert-butyl N-[9-amino-4-(5-aminopentyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]carbamate has a molecular weight of 458.69 g/mol, XLogP of 4.59, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-amino-4-(5-aminopentyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]carbamate is sourced from PubChem (CID 57208248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).