tert-butyl 4-methyl-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]carbamoyl]anilino]piperidine-1-carboxylate

C34H43N5O5 — CID 121346319

IUPACtert-butyl 4-methyl-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]carbamoyl]anilino]piperidine-1-carboxylate
SMILESCC1(Nc2ccc(C(=O)Nc3cc(-c4ccncc4)ccc3NC(=O)OC(C)(C)C)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C34H43N5O5/c1-32(2,3)43-30(41)37-27-13-10-25(23-14-18-35-19-15-23)22-28(27)36-29(40)24-8-11-26(12-9-24)38-34(7)16-20-39(21-17-34)31(42)44-33(4,5)6/h8-15,18-19,22,38H,16-17,20-21H2,1-7H3,(H,36,40)(H,37,41)
InChIKeyFBVAZGCMLNPCSO-UHFFFAOYSA-N
MW601.75 g/mol
LogP7.55
Rot. Bonds6

About tert-butyl 4-methyl-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]carbamoyl]anilino]piperidine-1-carboxylate

tert-butyl 4-methyl-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]carbamoyl]anilino]piperidine-1-carboxylate (PubChem CID 121346319) has the molecular formula C34H43N5O5 and a molecular weight of 601.75 g/mol. Its IUPAC name is tert-butyl 4-methyl-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]carbamoyl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]carbamoyl]anilino]piperidine-1-carboxylate
PubChem CID121346319
Molecular FormulaC34H43N5O5
Molecular Weight601.75 g/mol
Exact Mass601.33
IUPAC Nametert-butyl 4-methyl-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]carbamoyl]anilino]piperidine-1-carboxylate
SMILESCC1(Nc2ccc(C(=O)Nc3cc(-c4ccncc4)ccc3NC(=O)OC(C)(C)C)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C34H43N5O5/c1-32(2,3)43-30(41)37-27-13-10-25(23-14-18-35-19-15-23)22-28(27)36-29(40)24-8-11-26(12-9-24)38-34(7)16-20-39(21-17-34)31(42)44-33(4,5)6/h8-15,18-19,22,38H,16-17,20-21H2,1-7H3,(H,36,40)(H,37,41)
InChIKeyFBVAZGCMLNPCSO-UHFFFAOYSA-N
XLogP7.55
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 121405217
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
CID 58164084
tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate
CID 134558793
tert-butyl N-[2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]benzoyl]amino]-4-thiophen-3-ylphenyl]carbamate
CID 68779096
tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 170184561
tert-butyl N-[2-[(4-piperazin-1-yl-1,3-thiazole-2-carbonyl)amino]-4-pyridin-4-ylphenyl]carbamate
CID 174967260
tert-butyl N-[4-(4-fluorophenyl)-2-[[4-[(4-methyl-3-pyridinyl)sulfonimidoyl]benzoyl]amino]phenyl]carbamate
CID 168792622
tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate
CID 157358895
tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-methylphenyl]carbamate
CID 170985606
tert-butyl N-[2-[[4-(methylsulfonimidoyl)benzoyl]amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 170184562
tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-chlorophenyl]carbamate
CID 170985605
tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-4-bromophenyl]carbamate
CID 67291019

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]carbamoyl]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]carbamoyl]anilino]piperidine-1-carboxylate (CID 121346319) is tert-butyl 4-methyl-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]carbamoyl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]carbamoyl]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]carbamoyl]anilino]piperidine-1-carboxylate is CC1(Nc2ccc(C(=O)Nc3cc(-c4ccncc4)ccc3NC(=O)OC(C)(C)C)cc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-methyl-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]carbamoyl]anilino]piperidine-1-carboxylate?
The InChIKey is FBVAZGCMLNPCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O5/c1-32(2,3)43-30(41)37-27-13-10-25(23-14-18-35-19-15-23)22-28(27)36-29(40)24-8-11-26(12-9-24)38-34(7)16-20-39(21-17-34)31(42)44-33(4,5)6/h8-15,18-19,22,38H,16-17,20-21H2,1-7H3,(H,36,40)(H,37,41).
What are the key properties of tert-butyl 4-methyl-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]carbamoyl]anilino]piperidine-1-carboxylate?
tert-butyl 4-methyl-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]carbamoyl]anilino]piperidine-1-carboxylate has a molecular weight of 601.75 g/mol, XLogP of 7.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]carbamoyl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 121346319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).