tert-butyl N-[(Z)-2-amino-3-[amino-[[3-[4-methyl-5-(methylideneamino)-6-[(Z)-methylsulfanylmethyliminomethyl]-7-oxo-2,3-dihydro-1,4-diazepin-1-yl]phenyl]methyl]amino]prop-2-enyl]-N-methylcarbamate

C26H40N8O3S — CID 145395759

IUPACtert-butyl N-[(Z)-2-amino-3-[amino-[[3-[4-methyl-5-(methylideneamino)-6-[(Z)-methylsulfanylmethyliminomethyl]-7-oxo-2,3-dihydro-1,4-diazepin-1-yl]phenyl]methyl]amino]prop-2-enyl]-N-methylcarbamate
SMILESC=NC1=C(/C=N\CSC)C(=O)N(c2cccc(CN(N)/C=C(\N)CN(C)C(=O)OC(C)(C)C)c2)CCN1C
InChIInChI=1S/C26H40N8O3S/c1-26(2,3)37-25(36)32(6)16-20(27)17-33(28)15-19-9-8-10-21(13-19)34-12-11-31(5)23(29-4)22(24(34)35)14-30-18-38-7/h8-10,13-14,17H,4,11-12,15-16,18,27-28H2,1-3,5-7H3/b20-17-,30-14-
InChIKeyOZJNAWKKYWRQIK-XDFIWJPPSA-N
MW544.73 g/mol
LogP2.61
Rot. Bonds10

About tert-butyl N-[(Z)-2-amino-3-[amino-[[3-[4-methyl-5-(methylideneamino)-6-[(Z)-methylsulfanylmethyliminomethyl]-7-oxo-2,3-dihydro-1,4-diazepin-1-yl]phenyl]methyl]amino]prop-2-enyl]-N-methylcarbamate

tert-butyl N-[(Z)-2-amino-3-[amino-[[3-[4-methyl-5-(methylideneamino)-6-[(Z)-methylsulfanylmethyliminomethyl]-7-oxo-2,3-dihydro-1,4-diazepin-1-yl]phenyl]methyl]amino]prop-2-enyl]-N-methylcarbamate (PubChem CID 145395759) has the molecular formula C26H40N8O3S and a molecular weight of 544.73 g/mol. Its IUPAC name is tert-butyl N-[(Z)-2-amino-3-[amino-[[3-[4-methyl-5-(methylideneamino)-6-[(Z)-methylsulfanylmethyliminomethyl]-7-oxo-2,3-dihydro-1,4-diazepin-1-yl]phenyl]methyl]amino]prop-2-enyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-2-amino-3-[amino-[[3-[4-methyl-5-(methylideneamino)-6-[(Z)-methylsulfanylmethyliminomethyl]-7-oxo-2,3-dihydro-1,4-diazepin-1-yl]phenyl]methyl]amino]prop-2-enyl]-N-methylcarbamate
PubChem CID145395759
Molecular FormulaC26H40N8O3S
Molecular Weight544.73 g/mol
Exact Mass544.29
IUPAC Nametert-butyl N-[(Z)-2-amino-3-[amino-[[3-[4-methyl-5-(methylideneamino)-6-[(Z)-methylsulfanylmethyliminomethyl]-7-oxo-2,3-dihydro-1,4-diazepin-1-yl]phenyl]methyl]amino]prop-2-enyl]-N-methylcarbamate
SMILESC=NC1=C(/C=N\CSC)C(=O)N(c2cccc(CN(N)/C=C(\N)CN(C)C(=O)OC(C)(C)C)c2)CCN1C
InChIInChI=1S/C26H40N8O3S/c1-26(2,3)37-25(36)32(6)16-20(27)17-33(28)15-19-9-8-10-21(13-19)34-12-11-31(5)23(29-4)22(24(34)35)14-30-18-38-7/h8-10,13-14,17H,4,11-12,15-16,18,27-28H2,1-3,5-7H3/b20-17-,30-14-
InChIKeyOZJNAWKKYWRQIK-XDFIWJPPSA-N
XLogP2.61
TPSA133.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.73
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(Z)-2-amino-3-[amino-[[3-[4-methyl-5-(methylideneamino)-6-[(Z)-methylsulfanylmethyliminomethyl]-7-oxo-2,3-dihydro-1,4-diazepin-1-yl]phenyl]methyl]amino]prop-2-enyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-7-(methylideneamino)-6-(methyliminomethyl)-4-[3-(1-phenylbutoxymethyl)phenyl]-2,3-dihydro-1,4-diazepin-5-one
CID 145396152
tert-butyl N-[(3R)-3-[[3-(2-amino-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate
CID 138633001
tert-butyl N-[(Z)-6-[3-[10-(dimethylamino)-2-methyl-6-oxo-2,5,9-triazabicyclo[5.5.0]dodeca-1(7),8,10-trien-5-yl]phenyl]-3-phenylhex-4-enyl]-N-methylcarbamate
CID 145395910
tert-butyl N-methyl-N-[(3R)-3-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]carbamate
CID 138633066
tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylcarbamate
CID 76979061
1-methyl-4-[3-(2-oxopropyl)phenyl]piperazine-2,3-dione
CID 117404686
ethyl 5-methyl-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylate
CID 122692164
tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[(3-methylphenyl)methyl]carbamate
CID 123567448
3-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]propanal
CID 117404708
tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
tert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate
CID 123748358
tert-butyl N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 176742069

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-2-amino-3-[amino-[[3-[4-methyl-5-(methylideneamino)-6-[(Z)-methylsulfanylmethyliminomethyl]-7-oxo-2,3-dihydro-1,4-diazepin-1-yl]phenyl]methyl]amino]prop-2-enyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(Z)-2-amino-3-[amino-[[3-[4-methyl-5-(methylideneamino)-6-[(Z)-methylsulfanylmethyliminomethyl]-7-oxo-2,3-dihydro-1,4-diazepin-1-yl]phenyl]methyl]amino]prop-2-enyl]-N-methylcarbamate (CID 145395759) is tert-butyl N-[(Z)-2-amino-3-[amino-[[3-[4-methyl-5-(methylideneamino)-6-[(Z)-methylsulfanylmethyliminomethyl]-7-oxo-2,3-dihydro-1,4-diazepin-1-yl]phenyl]methyl]amino]prop-2-enyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(Z)-2-amino-3-[amino-[[3-[4-methyl-5-(methylideneamino)-6-[(Z)-methylsulfanylmethyliminomethyl]-7-oxo-2,3-dihydro-1,4-diazepin-1-yl]phenyl]methyl]amino]prop-2-enyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(Z)-2-amino-3-[amino-[[3-[4-methyl-5-(methylideneamino)-6-[(Z)-methylsulfanylmethyliminomethyl]-7-oxo-2,3-dihydro-1,4-diazepin-1-yl]phenyl]methyl]amino]prop-2-enyl]-N-methylcarbamate is C=NC1=C(/C=N\CSC)C(=O)N(c2cccc(CN(N)/C=C(\N)CN(C)C(=O)OC(C)(C)C)c2)CCN1C.
What is the InChIKey of tert-butyl N-[(Z)-2-amino-3-[amino-[[3-[4-methyl-5-(methylideneamino)-6-[(Z)-methylsulfanylmethyliminomethyl]-7-oxo-2,3-dihydro-1,4-diazepin-1-yl]phenyl]methyl]amino]prop-2-enyl]-N-methylcarbamate?
The InChIKey is OZJNAWKKYWRQIK-XDFIWJPPSA-N. The full InChI is InChI=1S/C26H40N8O3S/c1-26(2,3)37-25(36)32(6)16-20(27)17-33(28)15-19-9-8-10-21(13-19)34-12-11-31(5)23(29-4)22(24(34)35)14-30-18-38-7/h8-10,13-14,17H,4,11-12,15-16,18,27-28H2,1-3,5-7H3/b20-17-,30-14-.
What are the key properties of tert-butyl N-[(Z)-2-amino-3-[amino-[[3-[4-methyl-5-(methylideneamino)-6-[(Z)-methylsulfanylmethyliminomethyl]-7-oxo-2,3-dihydro-1,4-diazepin-1-yl]phenyl]methyl]amino]prop-2-enyl]-N-methylcarbamate?
tert-butyl N-[(Z)-2-amino-3-[amino-[[3-[4-methyl-5-(methylideneamino)-6-[(Z)-methylsulfanylmethyliminomethyl]-7-oxo-2,3-dihydro-1,4-diazepin-1-yl]phenyl]methyl]amino]prop-2-enyl]-N-methylcarbamate has a molecular weight of 544.73 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-2-amino-3-[amino-[[3-[4-methyl-5-(methylideneamino)-6-[(Z)-methylsulfanylmethyliminomethyl]-7-oxo-2,3-dihydro-1,4-diazepin-1-yl]phenyl]methyl]amino]prop-2-enyl]-N-methylcarbamate is sourced from PubChem (CID 145395759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).