tert-butyl 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 135146710

IUPACtert-butyl 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(-c2cccc(N(Cl)C(=O)c3nc4c(n3C)CCN(C(=O)OC(C)(C)C)C4)c2)cccc1-c1nc2c(s1)CN(C(=O)CN(C)C(C)C)C2
InChIInChI=1S/C37H44ClN7O4S/c1-22(2)41(7)21-32(46)44-19-29-31(20-44)50-34(40-29)27-14-10-13-26(23(27)3)24-11-9-12-25(17-24)45(38)35(47)33-39-28-18-43(16-15-30(28)42(33)8)36(48)49-37(4,5)6/h9-14,17,22H,15-16,18-21H2,1-8H3
InChIKeyCFTIDKCJQHSXAQ-UHFFFAOYSA-N
MW718.32 g/mol
LogP6.80
Rot. Bonds7

About tert-butyl 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-[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 135146710) has the molecular formula C37H44ClN7O4S and a molecular weight of 718.32 g/mol. Its IUPAC name is tert-butyl 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-[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 CID135146710
Molecular FormulaC37H44ClN7O4S
Molecular Weight718.32 g/mol
Exact Mass717.29
IUPAC Nametert-butyl 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(-c2cccc(N(Cl)C(=O)c3nc4c(n3C)CCN(C(=O)OC(C)(C)C)C4)c2)cccc1-c1nc2c(s1)CN(C(=O)CN(C)C(C)C)C2
InChIInChI=1S/C37H44ClN7O4S/c1-22(2)41(7)21-32(46)44-19-29-31(20-44)50-34(40-29)27-14-10-13-26(23(27)3)24-11-9-12-25(17-24)45(38)35(47)33-39-28-18-43(16-15-30(28)42(33)8)36(48)49-37(4,5)6/h9-14,17,22H,15-16,18-21H2,1-8H3
InChIKeyCFTIDKCJQHSXAQ-UHFFFAOYSA-N
XLogP6.80
TPSA104.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.32
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze tert-butyl 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-[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-[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 135146710) is tert-butyl 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-[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-[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(-c2cccc(N(Cl)C(=O)c3nc4c(n3C)CCN(C(=O)OC(C)(C)C)C4)c2)cccc1-c1nc2c(s1)CN(C(=O)CN(C)C(C)C)C2.
What is the InChIKey of tert-butyl 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 CFTIDKCJQHSXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44ClN7O4S/c1-22(2)41(7)21-32(46)44-19-29-31(20-44)50-34(40-29)27-14-10-13-26(23(27)3)24-11-9-12-25(17-24)45(38)35(47)33-39-28-18-43(16-15-30(28)42(33)8)36(48)49-37(4,5)6/h9-14,17,22H,15-16,18-21H2,1-8H3.
What are the key properties of tert-butyl 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-[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 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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 135146710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).