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

C32H62N10O10 — CID 54278755

IUPACtert-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
SMILESCC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CNC(=O)CCN=C(N)N.CNC(=O)CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H28N4O5.C12H22N2O4.C5H12N4O/c1-14(2,3)23-12(21)18-11(17-9-8-10(20)16-7)19-13(22)24-15(4,5)6;1-8(13-9(15)17-11(2,3)4)14-10(16)18-12(5,6)7;1-8-4(10)2-3-9-5(6)7/h8-9H2,1-7H3,(H,16,20)(H2,17,18,19,21,22);1-7H3,(H,13,14,15,16);2-3H2,1H3,(H,8,10)(H4,6,7,9)
InChIKeyRPHJXURYAFWWJR-UHFFFAOYSA-N
MW746.91 g/mol
LogP2.79
Rot. Bonds6

About 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

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 (PubChem CID 54278755) has the molecular formula C32H62N10O10 and a molecular weight of 746.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID54278755
Molecular FormulaC32H62N10O10
Molecular Weight746.91 g/mol
Exact Mass746.47
IUPAC Nametert-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
SMILESCC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CNC(=O)CCN=C(N)N.CNC(=O)CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H28N4O5.C12H22N2O4.C5H12N4O/c1-14(2,3)23-12(21)18-11(17-9-8-10(20)16-7)19-13(22)24-15(4,5)6;1-8(13-9(15)17-11(2,3)4)14-10(16)18-12(5,6)7;1-8-4(10)2-3-9-5(6)7/h8-9H2,1-7H3,(H,16,20)(H2,17,18,19,21,22);1-7H3,(H,13,14,15,16);2-3H2,1H3,(H,8,10)(H4,6,7,9)
InChIKeyRPHJXURYAFWWJR-UHFFFAOYSA-N
XLogP2.79
TPSA288.61 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.91
LogP ≤ 52.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate;ethanimidamide
CID 53706491
tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate
CID 54543572
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-(propanoylamino)butyl]carbamimidoyl]carbamate
CID 143224705
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
tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;N-[4-(diaminomethylideneamino)butyl]acetamide
CID 159469168
tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;N-[2-(diaminomethylideneamino)ethyl]acetamide
CID 160823610
Methyl 3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoylamino]propanoate
CID 10621832
tert-butyl N-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropyl]carbamoylamino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 10771652
tert-butyl N-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 10818897
tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoyl]amino]butylamino]propyl]carbamate
CID 10842185
tert-butyl N-[N'-[3-(methylamino)-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 54278757

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CNC(=O)CCN=C(N)N.CNC(=O)CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is RPHJXURYAFWWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O5.C12H22N2O4.C5H12N4O/c1-14(2,3)23-12(21)18-11(17-9-8-10(20)16-7)19-13(22)24-15(4,5)6;1-8(13-9(15)17-11(2,3)4)14-10(16)18-12(5,6)7;1-8-4(10)2-3-9-5(6)7/h8-9H2,1-7H3,(H,16,20)(H2,17,18,19,21,22);1-7H3,(H,13,14,15,16);2-3H2,1H3,(H,8,10)(H4,6,7,9).
What are the key properties of 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?
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 has a molecular weight of 746.91 g/mol, XLogP of 2.79, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54278755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).