tert-butyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-1,4-diazepan-1-yl]acetate

C36H57N5O12 — CID 177463924

IUPACtert-butyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-1,4-diazepan-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CC(CCOC(=O)Nc2ccc([N+](=O)[O-])cc2)(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C36H57N5O12/c1-32(2,3)50-27(42)21-38-18-19-39(22-28(43)51-33(4,5)6)24-36(23-38,40(30(45)52-34(7,8)9)31(46)53-35(10,11)12)17-20-49-29(44)37-25-13-15-26(16-14-25)41(47)48/h13-16H,17-24H2,1-12H3,(H,37,44)
InChIKeyFRQXNYMRKZKWAR-UHFFFAOYSA-N
MW751.88 g/mol
LogP5.75
Rot. Bonds10

About tert-butyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-1,4-diazepan-1-yl]acetate

tert-butyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-1,4-diazepan-1-yl]acetate (PubChem CID 177463924) has the molecular formula C36H57N5O12 and a molecular weight of 751.88 g/mol. Its IUPAC name is tert-butyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-1,4-diazepan-1-yl]acetate
PubChem CID177463924
Molecular FormulaC36H57N5O12
Molecular Weight751.88 g/mol
Exact Mass751.40
IUPAC Nametert-butyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-1,4-diazepan-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CC(CCOC(=O)Nc2ccc([N+](=O)[O-])cc2)(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C36H57N5O12/c1-32(2,3)50-27(42)21-38-18-19-39(22-28(43)51-33(4,5)6)24-36(23-38,40(30(45)52-34(7,8)9)31(46)53-35(10,11)12)17-20-49-29(44)37-25-13-15-26(16-14-25)41(47)48/h13-16H,17-24H2,1-12H3,(H,37,44)
InChIKeyFRQXNYMRKZKWAR-UHFFFAOYSA-N
XLogP5.75
TPSA196.39 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.88
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-1,4-diazepan-1-yl]acetate 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

tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 50936681
2-morpholin-4-ylethyl N-(4-nitrophenyl)carbamate
CID 177431935
butyl N-(4-nitrophenyl)carbamate
CID 522878
2-fluoroethyl N-(4-nitrophenyl)carbamate
CID 86209590
2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-4-(4-nitrophenyl)butanoic acid
CID 139570247
(4-nitrophenyl) 2-[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetate
CID 18790421
tert-butyl 4-[2-[(4-nitrophenyl)carbamoyl]hydrazinyl]-4-oxobutanoate
CID 122528339
tert-butyl N-[[1-[2-(4-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55995161
2-(2,5-dioxopyrrol-1-yl)ethyl N-(4-nitrophenyl)carbamate
CID 71294606
tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate
CID 138521625
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
[3-[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperazin-1-yl]propylamino]-(4-nitrophenyl)-oxidosulfanium
CID 174321466

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-1,4-diazepan-1-yl]acetate?
The IUPAC name of tert-butyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-1,4-diazepan-1-yl]acetate (CID 177463924) is tert-butyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-1,4-diazepan-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-1,4-diazepan-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CC(CCOC(=O)Nc2ccc([N+](=O)[O-])cc2)(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-1,4-diazepan-1-yl]acetate?
The InChIKey is FRQXNYMRKZKWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57N5O12/c1-32(2,3)50-27(42)21-38-18-19-39(22-28(43)51-33(4,5)6)24-36(23-38,40(30(45)52-34(7,8)9)31(46)53-35(10,11)12)17-20-49-29(44)37-25-13-15-26(16-14-25)41(47)48/h13-16H,17-24H2,1-12H3,(H,37,44).
What are the key properties of tert-butyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-1,4-diazepan-1-yl]acetate?
tert-butyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-1,4-diazepan-1-yl]acetate has a molecular weight of 751.88 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 177463924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).