tert-butyl N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C21H45N5O3 — CID 11112477

IUPACtert-butyl N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)NCCCNCCCCNCCCN)C(C)(C)C
InChIInChI=1S/C21H45N5O3/c1-20(2,3)17(26-19(28)29-21(4,5)6)18(27)25-16-10-15-24-13-8-7-12-23-14-9-11-22/h17,23-24H,7-16,22H2,1-6H3,(H,25,27)(H,26,28)/t17-/m1/s1
InChIKeyYFHOIWDZCSMWKN-QGZVFWFLSA-N
MW415.62 g/mol
LogP1.74
Rot. Bonds14

About tert-butyl N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 11112477) has the molecular formula C21H45N5O3 and a molecular weight of 415.62 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID11112477
Molecular FormulaC21H45N5O3
Molecular Weight415.62 g/mol
Exact Mass415.35
IUPAC Nametert-butyl N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)NCCCNCCCCNCCCN)C(C)(C)C
InChIInChI=1S/C21H45N5O3/c1-20(2,3)17(26-19(28)29-21(4,5)6)18(27)25-16-10-15-24-13-8-7-12-23-14-9-11-22/h17,23-24H,7-16,22H2,1-6H3,(H,25,27)(H,26,28)/t17-/m1/s1
InChIKeyYFHOIWDZCSMWKN-QGZVFWFLSA-N
XLogP1.74
TPSA117.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]propyl]carbamate
CID 11550481
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-methylpropyl]carbamate
CID 14774521
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3,3-dimethylbutanamide
CID 9861693
{(S)-1-[(S)-2-Dimethylcarbamoyl-1-(3,3,3-trifluoro-1-methyl-2-oxo-propylcarbamoyl)-ethylcarbamoyl]-2,2-dimethyl-propyl}-carbamic acid tert-butyl ester
CID 10838986
{1-[1-(1-Carbamoyl-ethylcarbamoyl)-2-methyl-propylcarbamoyl]-3-methyl-butyl}-carbamic acid tert-butyl ester
CID 651440
Boc-DL-xiIle-DL-Val-DL-Ala-NH2
CID 3144750
Boc-L-valine amide
CID 11241393
tert-butyl N-(1-carbamoyl-2-methylpropyl)carbamate
CID 11367915
Tert-butyl N-[1-(ethylcarbamoyl)ethyl]carbamate
CID 2818239
tert-butyl N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]carbamate
CID 18597341
(2-Tert-Butoxycarbonylamino-4-isobutyrylamino-butyl)-carbamic acid tert-butyl ester
CID 391104
tert-butyl N-[(2S)-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]carbamate
CID 97823867

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 11112477) is tert-butyl N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)NCCCNCCCCNCCCN)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YFHOIWDZCSMWKN-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H45N5O3/c1-20(2,3)17(26-19(28)29-21(4,5)6)18(27)25-16-10-15-24-13-8-7-12-23-14-9-11-22/h17,23-24H,7-16,22H2,1-6H3,(H,25,27)(H,26,28)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 415.62 g/mol, XLogP of 1.74, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11112477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).