tert-butyl 2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

C37H44ClN7O4S — CID 135146709

IUPACtert-butyl 2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCc1c(-c2nc3c(s2)CN(C(=O)CN(C)C(C)C)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C(=O)OC(C)(C)C)C3)c1Cl
InChIInChI=1S/C37H44ClN7O4S/c1-21(2)42(7)20-31(46)45-18-28-30(19-45)50-35(41-28)24-12-9-11-23(22(24)3)25-13-10-14-26(32(25)38)40-34(47)33-39-27-17-44(16-15-29(27)43(33)8)36(48)49-37(4,5)6/h9-14,21H,15-20H2,1-8H3,(H,40,47)
InChIKeyJKRJXPNJZBNBCD-UHFFFAOYSA-N
MW718.32 g/mol
LogP6.90
Rot. Bonds7

About tert-butyl 2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

tert-butyl 2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 135146709) has the molecular formula C37H44ClN7O4S and a molecular weight of 718.32 g/mol. Its IUPAC name is tert-butyl 2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
PubChem CID135146709
Molecular FormulaC37H44ClN7O4S
Molecular Weight718.32 g/mol
Exact Mass717.29
IUPAC Nametert-butyl 2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCc1c(-c2nc3c(s2)CN(C(=O)CN(C)C(C)C)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C(=O)OC(C)(C)C)C3)c1Cl
InChIInChI=1S/C37H44ClN7O4S/c1-21(2)42(7)20-31(46)45-18-28-30(19-45)50-35(41-28)24-12-9-11-23(22(24)3)25-13-10-14-26(32(25)38)40-34(47)33-39-27-17-44(16-15-29(27)43(33)8)36(48)49-37(4,5)6/h9-14,21H,15-20H2,1-8H3,(H,40,47)
InChIKeyJKRJXPNJZBNBCD-UHFFFAOYSA-N
XLogP6.90
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.32
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 135146709) is tert-butyl 2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is Cc1c(-c2nc3c(s2)CN(C(=O)CN(C)C(C)C)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C(=O)OC(C)(C)C)C3)c1Cl.
What is the InChIKey of tert-butyl 2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is JKRJXPNJZBNBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44ClN7O4S/c1-21(2)42(7)20-31(46)45-18-28-30(19-45)50-35(41-28)24-12-9-11-23(22(24)3)25-13-10-14-26(32(25)38)40-34(47)33-39-27-17-44(16-15-29(27)43(33)8)36(48)49-37(4,5)6/h9-14,21H,15-20H2,1-8H3,(H,40,47).
What are the key properties of tert-butyl 2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
tert-butyl 2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 718.32 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 135146709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).