tert-butyl N-[3-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl-[3-(methylamino)propyl]amino]-3-oxopropyl]carbamate

C23H48N12O3 — CID 156662442

IUPACtert-butyl N-[3-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl-[3-(methylamino)propyl]amino]-3-oxopropyl]carbamate
SMILESCNCCCN(CCC/N=C(\N)N/C(N)=N/CCC/N=C(N)/N=C(/C)N)C(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H48N12O3/c1-17(24)33-19(25)29-11-6-12-30-20(26)34-21(27)31-13-8-16-35(15-7-10-28-5)18(36)9-14-32-22(37)38-23(2,3)4/h28H,6-16H2,1-5H3,(H,32,37)(H4,24,25,29,33)(H5,26,27,30,31,34)
InChIKeyZOXJHRFJAYPXHX-UHFFFAOYSA-N
MW540.72 g/mol
LogP-0.97
Rot. Bonds15

About tert-butyl N-[3-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl-[3-(methylamino)propyl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl-[3-(methylamino)propyl]amino]-3-oxopropyl]carbamate (PubChem CID 156662442) has the molecular formula C23H48N12O3 and a molecular weight of 540.72 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl-[3-(methylamino)propyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl-[3-(methylamino)propyl]amino]-3-oxopropyl]carbamate
PubChem CID156662442
Molecular FormulaC23H48N12O3
Molecular Weight540.72 g/mol
Exact Mass540.40
IUPAC Nametert-butyl N-[3-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl-[3-(methylamino)propyl]amino]-3-oxopropyl]carbamate
SMILESCNCCCN(CCC/N=C(\N)N/C(N)=N/CCC/N=C(N)/N=C(/C)N)C(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H48N12O3/c1-17(24)33-19(25)29-11-6-12-30-20(26)34-21(27)31-13-8-16-35(15-7-10-28-5)18(36)9-14-32-22(37)38-23(2,3)4/h28H,6-16H2,1-5H3,(H,32,37)(H4,24,25,29,33)(H5,26,27,30,31,34)
InChIKeyZOXJHRFJAYPXHX-UHFFFAOYSA-N
XLogP-0.97
TPSA236.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.72
LogP ≤ 5-0.97
H-Bond Donors ≤ 57
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'}

Analyze tert-butyl N-[3-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl-[3-(methylamino)propyl]amino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate;N'-methylethanimidamide
CID 156823901
tert-butyl N-[N'-[3-(methylamino)-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate;3-(diaminomethylideneamino)-N-methylpropanamide
CID 54278755
tert-butyl N-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl]-N-[3-(methylamino)propyl]carbamate
CID 156662452
3-amino-N-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl]-N-[3-(methylamino)propyl]propanamide
CID 156662500
tert-butyl 6-[(3-amino-3-oxopropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397935
tert-butyl 6-[[3-(dimethylamino)-3-oxopropyl]amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397962
tert-butyl 6-[[3-(diethylamino)-3-oxopropyl]amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397963
tert-butyl 6-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397973
tert-butyl 6-[[3-(methylamino)-3-oxopropyl]amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398086
tert-butyl 6-[[3-oxo-3-(propylamino)propyl]amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398088
tert-butyl 6-[[3-(ethylamino)-3-oxopropyl]amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398331
tert-butyl 6-[[3-(tert-butylamino)-3-oxopropyl]amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398333

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl-[3-(methylamino)propyl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl-[3-(methylamino)propyl]amino]-3-oxopropyl]carbamate (CID 156662442) is tert-butyl N-[3-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl-[3-(methylamino)propyl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl-[3-(methylamino)propyl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl-[3-(methylamino)propyl]amino]-3-oxopropyl]carbamate is CNCCCN(CCC/N=C(\N)N/C(N)=N/CCC/N=C(N)/N=C(/C)N)C(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl-[3-(methylamino)propyl]amino]-3-oxopropyl]carbamate?
The InChIKey is ZOXJHRFJAYPXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N12O3/c1-17(24)33-19(25)29-11-6-12-30-20(26)34-21(27)31-13-8-16-35(15-7-10-28-5)18(36)9-14-32-22(37)38-23(2,3)4/h28H,6-16H2,1-5H3,(H,32,37)(H4,24,25,29,33)(H5,26,27,30,31,34).
What are the key properties of tert-butyl N-[3-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl-[3-(methylamino)propyl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl-[3-(methylamino)propyl]amino]-3-oxopropyl]carbamate has a molecular weight of 540.72 g/mol, XLogP of -0.97, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl-[3-(methylamino)propyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 156662442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).