tert-butyl (2S)-2-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C35H43N7O5 — CID 86653896

IUPACtert-butyl (2S)-2-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1n[nH]c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cc12
InChIInChI=1S/C35H43N7O5/c1-34(2,3)46-32(44)41-17-7-9-27(41)30-36-20-26(37-30)22-13-11-21(12-14-22)23-15-16-25-24(19-23)29(40-39-25)38-31(43)28-10-8-18-42(28)33(45)47-35(4,5)6/h11-16,19-20,27-28H,7-10,17-18H2,1-6H3,(H,36,37)(H2,38,39,40,43)/t27-,28-/m0/s1
InChIKeyQTBFUNQNPBMHKJ-NSOVKSMOSA-N
MW641.77 g/mol
LogP7.03
Rot. Bonds5

About tert-butyl (2S)-2-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 86653896) has the molecular formula C35H43N7O5 and a molecular weight of 641.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID86653896
Molecular FormulaC35H43N7O5
Molecular Weight641.77 g/mol
Exact Mass641.33
IUPAC Nametert-butyl (2S)-2-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1n[nH]c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cc12
InChIInChI=1S/C35H43N7O5/c1-34(2,3)46-32(44)41-17-7-9-27(41)30-36-20-26(37-30)22-13-11-21(12-14-22)23-15-16-25-24(19-23)29(40-39-25)38-31(43)28-10-8-18-42(28)33(45)47-35(4,5)6/h11-16,19-20,27-28H,7-10,17-18H2,1-6H3,(H,36,37)(H2,38,39,40,43)/t27-,28-/m0/s1
InChIKeyQTBFUNQNPBMHKJ-NSOVKSMOSA-N
XLogP7.03
TPSA145.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

(2S)-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-4H-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 23648242
(7S)-7-[3-(1H-indol-3-yl)propanoylamino]-N-methyl-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide
CID 171356854
N-[5-[3-[4-[1-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-2-iminoethyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 137128818
N-[(3E,5E)-5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide
CID 137218623
tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]piperazine-1-carboxylate
CID 155796316
tert-butyl N-[3-[[3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate
CID 172633260
tert-butyl N-[3-[[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate
CID 172633283
tert-butyl N-[3-[[3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate
CID 172633289
methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[1-ethyl-3-fluoro-5-[2-[[(2S)-1-[(2S)-2-(hydroxyamino)-3-methylbutyl]pyrrolidin-2-yl]methyl]-1H-diazet-4-yl]indol-2-yl]-3-(methylideneamino)phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 144353914
(s)-3-Amino-n-[1-[4-[4-(carbamimidoyl)phenyl]-1h-imidazol-2-yl]-2-phenylethyl]-1h-indazole-5-carboxamide
CID 11568893
N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-3,3-dimethylbutyl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 11633518
N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-(3-phenylphenyl)ethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 11635156

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 86653896) is tert-butyl (2S)-2-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1n[nH]c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cc12.
What is the InChIKey of tert-butyl (2S)-2-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is QTBFUNQNPBMHKJ-NSOVKSMOSA-N. The full InChI is InChI=1S/C35H43N7O5/c1-34(2,3)46-32(44)41-17-7-9-27(41)30-36-20-26(37-30)22-13-11-21(12-14-22)23-15-16-25-24(19-23)29(40-39-25)38-31(43)28-10-8-18-42(28)33(45)47-35(4,5)6/h11-16,19-20,27-28H,7-10,17-18H2,1-6H3,(H,36,37)(H2,38,39,40,43)/t27-,28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 641.77 g/mol, XLogP of 7.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86653896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).