methyl 4-[[2-(12-chloro-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl)acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate

C35H34ClN3O6 — CID 166136551

IUPACmethyl 4-[[2-(12-chloro-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl)acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cc2ccc3cc2OCCCc2cc(Cl)ccc2COc2cccc-3n2)c(NC[C@@H]2CCO2)c1
InChIInChI=1S/C35H34ClN3O6/c1-42-35(41)25-10-12-30(31(17-25)37-20-28-13-15-43-28)38-33(40)19-24-8-7-23-18-32(24)44-14-3-4-22-16-27(36)11-9-26(22)21-45-34-6-2-5-29(23)39-34/h2,5-12,16-18,28,37H,3-4,13-15,19-21H2,1H3,(H,38,40)/t28-/m0/s1
InChIKeyTUHLUNGLNLIGMP-NDEPHWFRSA-N
MW628.13 g/mol
LogP6.47
Rot. Bonds7

About methyl 4-[[2-(12-chloro-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl)acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate

methyl 4-[[2-(12-chloro-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl)acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate (PubChem CID 166136551) has the molecular formula C35H34ClN3O6 and a molecular weight of 628.13 g/mol. Its IUPAC name is methyl 4-[[2-(12-chloro-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl)acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(12-chloro-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl)acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
PubChem CID166136551
Molecular FormulaC35H34ClN3O6
Molecular Weight628.13 g/mol
Exact Mass627.21
IUPAC Namemethyl 4-[[2-(12-chloro-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl)acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cc2ccc3cc2OCCCc2cc(Cl)ccc2COc2cccc-3n2)c(NC[C@@H]2CCO2)c1
InChIInChI=1S/C35H34ClN3O6/c1-42-35(41)25-10-12-30(31(17-25)37-20-28-13-15-43-28)38-33(40)19-24-8-7-23-18-32(24)44-14-3-4-22-16-27(36)11-9-26(22)21-45-34-6-2-5-29(23)39-34/h2,5-12,16-18,28,37H,3-4,13-15,19-21H2,1H3,(H,38,40)/t28-/m0/s1
InChIKeyTUHLUNGLNLIGMP-NDEPHWFRSA-N
XLogP6.47
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.13
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-(12-chloro-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl)acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-(12-cyano-22-fluoro-7,18-dioxa-10,24-diazatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 166136283
methyl 2-[(12-chloro-7,17-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl)methyl]-7-[2-(dimethylamino)ethoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 166136386
methyl 4-[[2-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-2-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 164520179
methyl 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 162724956
ethane;N-methyl-4-[20-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-12-yl]benzamide
CID 166136275
methyl 4-[[2-[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 162724928
methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate
CID 156856869
methyl 4-[[(2S)-2-bromobutanoyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 169080766
2-[[12-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 166136651
methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200
20-[[4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]-6-(2H-tetrazol-5-yl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaene-12-carbonitrile
CID 166136080
tert-butyl 4-[2-[4-methoxycarbonyl-2-(oxetan-2-ylmethylamino)anilino]-2-oxoethyl]piperidine-1-carboxylate
CID 175442621

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(12-chloro-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl)acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?
The IUPAC name of methyl 4-[[2-(12-chloro-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl)acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate (CID 166136551) is methyl 4-[[2-(12-chloro-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl)acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate.
What is the SMILES notation for methyl 4-[[2-(12-chloro-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl)acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?
The canonical SMILES for methyl 4-[[2-(12-chloro-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl)acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate is COC(=O)c1ccc(NC(=O)Cc2ccc3cc2OCCCc2cc(Cl)ccc2COc2cccc-3n2)c(NC[C@@H]2CCO2)c1.
What is the InChIKey of methyl 4-[[2-(12-chloro-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl)acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?
The InChIKey is TUHLUNGLNLIGMP-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H34ClN3O6/c1-42-35(41)25-10-12-30(31(17-25)37-20-28-13-15-43-28)38-33(40)19-24-8-7-23-18-32(24)44-14-3-4-22-16-27(36)11-9-26(22)21-45-34-6-2-5-29(23)39-34/h2,5-12,16-18,28,37H,3-4,13-15,19-21H2,1H3,(H,38,40)/t28-/m0/s1.
What are the key properties of methyl 4-[[2-(12-chloro-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl)acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?
methyl 4-[[2-(12-chloro-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl)acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate has a molecular weight of 628.13 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(12-chloro-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl)acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate is sourced from PubChem (CID 166136551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).