tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate

C61H75N7O11S2 — CID 90774261

IUPACtert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate
SMILESCCOC(CN(Cc1cccc2sc(NC(=O)OC(C)(C)C)nc12)C(=O)[C@@H](Cc1ccc(C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)OC.CCOC(CNCc1cccc2sc(NC(=O)OC(C)(C)C)nc12)OC
InChIInChI=1S/C43H48N4O7S.C18H27N3O4S/c1-7-52-37(51-6)25-47(24-29-13-12-18-36-38(29)45-40(55-36)46-42(50)54-43(3,4)5)39(48)35(23-28-21-19-27(2)20-22-28)44-41(49)53-26-34-32-16-10-8-14-30(32)31-15-9-11-17-33(31)34;1-6-24-14(23-5)11-19-10-12-8-7-9-13-15(12)20-16(26-13)21-17(22)25-18(2,3)4/h8-22,34-35,37H,7,23-26H2,1-6H3,(H,44,49)(H,45,46,50);7-9,14,19H,6,10-11H2,1-5H3,(H,20,21,22)/t35-,37?;/m1./s1
InChIKeyMXIFQBLWBNYNJT-RJZJWWTLSA-N
MW1146.44 g/mol
LogP12.18
Rot. Bonds22

About tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate

tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 90774261) has the molecular formula C61H75N7O11S2 and a molecular weight of 1146.44 g/mol. Its IUPAC name is tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate
PubChem CID90774261
Molecular FormulaC61H75N7O11S2
Molecular Weight1146.44 g/mol
Exact Mass1145.50
IUPAC Nametert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate
SMILESCCOC(CN(Cc1cccc2sc(NC(=O)OC(C)(C)C)nc12)C(=O)[C@@H](Cc1ccc(C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)OC.CCOC(CNCc1cccc2sc(NC(=O)OC(C)(C)C)nc12)OC
InChIInChI=1S/C43H48N4O7S.C18H27N3O4S/c1-7-52-37(51-6)25-47(24-29-13-12-18-36-38(29)45-40(55-36)46-42(50)54-43(3,4)5)39(48)35(23-28-21-19-27(2)20-22-28)44-41(49)53-26-34-32-16-10-8-14-30(32)31-15-9-11-17-33(31)34;1-6-24-14(23-5)11-19-10-12-8-7-9-13-15(12)20-16(26-13)21-17(22)25-18(2,3)4/h8-22,34-35,37H,7,23-26H2,1-6H3,(H,44,49)(H,45,46,50);7-9,14,19H,6,10-11H2,1-5H3,(H,20,21,22)/t35-,37?;/m1./s1
InChIKeyMXIFQBLWBNYNJT-RJZJWWTLSA-N
XLogP12.18
TPSA210.03 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.44
LogP ≤ 512.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]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 N-[4-[[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate
CID 91129109
9H-fluoren-9-ylmethyl N-[1-[2,2-diethoxyethyl(quinolin-8-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 67447641
9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 138469493
tert-butyl N-[(5S)-6-[benzyl(2,2-dimethoxyethyl)amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate
CID 138469574
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinoxalin-5-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 86698530
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanoic acid
CID 172529353
ethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 155933484
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]phenyl]propanoic acid
CID 177277570
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 4712502
ethane;(2R)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 91238518
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 7021126
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate
CID 118944728

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate (CID 90774261) is tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate is CCOC(CN(Cc1cccc2sc(NC(=O)OC(C)(C)C)nc12)C(=O)[C@@H](Cc1ccc(C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)OC.CCOC(CNCc1cccc2sc(NC(=O)OC(C)(C)C)nc12)OC.
What is the InChIKey of tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is MXIFQBLWBNYNJT-RJZJWWTLSA-N. The full InChI is InChI=1S/C43H48N4O7S.C18H27N3O4S/c1-7-52-37(51-6)25-47(24-29-13-12-18-36-38(29)45-40(55-36)46-42(50)54-43(3,4)5)39(48)35(23-28-21-19-27(2)20-22-28)44-41(49)53-26-34-32-16-10-8-14-30(32)31-15-9-11-17-33(31)34;1-6-24-14(23-5)11-19-10-12-8-7-9-13-15(12)20-16(26-13)21-17(22)25-18(2,3)4/h8-22,34-35,37H,7,23-26H2,1-6H3,(H,44,49)(H,45,46,50);7-9,14,19H,6,10-11H2,1-5H3,(H,20,21,22)/t35-,37?;/m1./s1.
What are the key properties of tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate?
tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 1146.44 g/mol, XLogP of 12.18, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 90774261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).