tert-butyl N-[N'-[6-(3-aminopropanoylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C20H39N5O5 — CID 10598690

IUPACtert-butyl N-[N'-[6-(3-aminopropanoylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)CCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H39N5O5/c1-19(2,3)29-17(27)24-16(25-18(28)30-20(4,5)6)23-14-10-8-7-9-13-22-15(26)11-12-21/h7-14,21H2,1-6H3,(H,22,26)(H2,23,24,25,27,28)
InChIKeyGETFKERXZMVUAC-UHFFFAOYSA-N
MW429.56 g/mol
LogP2.42
Rot. Bonds9

About tert-butyl N-[N'-[6-(3-aminopropanoylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[6-(3-aminopropanoylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 10598690) has the molecular formula C20H39N5O5 and a molecular weight of 429.56 g/mol. Its IUPAC name is tert-butyl N-[N'-[6-(3-aminopropanoylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[6-(3-aminopropanoylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID10598690
Molecular FormulaC20H39N5O5
Molecular Weight429.56 g/mol
Exact Mass429.30
IUPAC Nametert-butyl N-[N'-[6-(3-aminopropanoylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)CCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H39N5O5/c1-19(2,3)29-17(27)24-16(25-18(28)30-20(4,5)6)23-14-10-8-7-9-13-22-15(26)11-12-21/h7-14,21H2,1-6H3,(H,22,26)(H2,23,24,25,27,28)
InChIKeyGETFKERXZMVUAC-UHFFFAOYSA-N
XLogP2.42
TPSA144.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[3-[6-[[(Carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-fluoro-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
CID 19000087
3-[4-[[3-[8-[[(Carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-fluoro-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
CID 19000119
[N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-fluoro-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 19043094
[N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-fluoro-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 19043117
tert-butyl N-[4-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoyl]amino]butylamino]butan-2-yl]carbamate
CID 53939042
tert-butyl N-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 54018841
tert-butyl N-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 54233803
tert-butyl N-[4-[4-[[3-[8-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-fluoroamino]octylamino]-3-oxopropanoyl]amino]butylamino]butan-2-yl]carbamate
CID 54554743
tert-butyl N-[4-[4-[[3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-fluoro-3-oxopropanoyl]amino]butylamino]butan-2-yl]carbamate
CID 88386382
tert-butyl N-[4-[[3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-fluoro-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 88424611
Ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoate
CID 10553079
tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoyl]amino]butylamino]propyl]carbamate
CID 10556561

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[6-(3-aminopropanoylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[6-(3-aminopropanoylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 10598690) is tert-butyl N-[N'-[6-(3-aminopropanoylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[6-(3-aminopropanoylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[6-(3-aminopropanoylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)CCN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[6-(3-aminopropanoylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is GETFKERXZMVUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O5/c1-19(2,3)29-17(27)24-16(25-18(28)30-20(4,5)6)23-14-10-8-7-9-13-22-15(26)11-12-21/h7-14,21H2,1-6H3,(H,22,26)(H2,23,24,25,27,28).
What are the key properties of tert-butyl N-[N'-[6-(3-aminopropanoylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[6-(3-aminopropanoylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 429.56 g/mol, XLogP of 2.42, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[6-(3-aminopropanoylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 10598690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).