tert-butyl N-[N'-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenyl]methyl]carbamate

C38H49N5O8S — CID 174042563

IUPACtert-butyl N-[N'-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenyl]methyl]carbamate
SMILESCn1c(C(=O)Nc2ccccc2COc2ccc(CN(C(=O)OC(C)(C)C)C(=NC(O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc2sccc21
InChIInChI=1S/C38H49N5O8S/c1-36(2,3)49-33(45)40-32(41-34(46)50-37(4,5)6)43(35(47)51-38(7,8)9)22-24-15-17-26(18-16-24)48-23-25-13-11-12-14-27(25)39-31(44)29-21-30-28(42(29)10)19-20-52-30/h11-21,33,45H,22-23H2,1-10H3,(H,39,44)(H,40,41,46)
InChIKeyZOWNTONUSVEEDB-UHFFFAOYSA-N
MW735.90 g/mol
LogP7.78
Rot. Bonds9

About tert-butyl N-[N'-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenyl]methyl]carbamate

tert-butyl N-[N'-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenyl]methyl]carbamate (PubChem CID 174042563) has the molecular formula C38H49N5O8S and a molecular weight of 735.90 g/mol. Its IUPAC name is tert-butyl N-[N'-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenyl]methyl]carbamate
PubChem CID174042563
Molecular FormulaC38H49N5O8S
Molecular Weight735.90 g/mol
Exact Mass735.33
IUPAC Nametert-butyl N-[N'-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenyl]methyl]carbamate
SMILESCn1c(C(=O)Nc2ccccc2COc2ccc(CN(C(=O)OC(C)(C)C)C(=NC(O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc2sccc21
InChIInChI=1S/C38H49N5O8S/c1-36(2,3)49-33(45)40-32(41-34(46)50-37(4,5)6)43(35(47)51-38(7,8)9)22-24-15-17-26(18-16-24)48-23-25-13-11-12-14-27(25)39-31(44)29-21-30-28(42(29)10)19-20-52-30/h11-21,33,45H,22-23H2,1-10H3,(H,39,44)(H,40,41,46)
InChIKeyZOWNTONUSVEEDB-UHFFFAOYSA-N
XLogP7.78
TPSA152.95 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.90
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[N'-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenyl]methyl]carbamate 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 (3S)-3-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 118931276
6-methyl-N-[2-[[4-(pyrrolidin-3-ylmethoxy)phenoxy]methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide
CID 118918194
tert-butyl N-[(4-methoxyphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate
CID 22500480
N-[3-[[4-(4-aminocyclohexyl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 118913651
4-methyl-N-(2-methylphenyl)thieno[3,2-b]pyrrole-5-carboxamide;4-(1-methylpiperidin-4-yl)oxyphenol
CID 145027446
[4-[(3-iodophenyl)methoxy]phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamic acid
CID 129073303
6-ethyl-N-[2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide;hydrochloride
CID 140809689
4-methyl-N-[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 6487946
methyl 4-[2-(2-ethylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
CID 20883253
6-methyl-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide
CID 118918119
tert-butyl N-ethyl-N-[[2-[[4-(methoxymethyl)benzoyl]amino]phenyl]methyl]carbamate
CID 55700705
N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 55899483

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenyl]methyl]carbamate (CID 174042563) is tert-butyl N-[N'-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenyl]methyl]carbamate is Cn1c(C(=O)Nc2ccccc2COc2ccc(CN(C(=O)OC(C)(C)C)C(=NC(O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc2sccc21.
What is the InChIKey of tert-butyl N-[N'-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenyl]methyl]carbamate?
The InChIKey is ZOWNTONUSVEEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N5O8S/c1-36(2,3)49-33(45)40-32(41-34(46)50-37(4,5)6)43(35(47)51-38(7,8)9)22-24-15-17-26(18-16-24)48-23-25-13-11-12-14-27(25)39-31(44)29-21-30-28(42(29)10)19-20-52-30/h11-21,33,45H,22-23H2,1-10H3,(H,39,44)(H,40,41,46).
What are the key properties of tert-butyl N-[N'-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenyl]methyl]carbamate?
tert-butyl N-[N'-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenyl]methyl]carbamate has a molecular weight of 735.90 g/mol, XLogP of 7.78, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenyl]methyl]carbamate is sourced from PubChem (CID 174042563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).