[3-chloro-4-[2-[[(2S)-3-(1-methylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

C37H47ClN6O9 — CID 136933676

About [3-chloro-4-[2-[[(2S)-3-(1-methylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

[3-chloro-4-[2-[[(2S)-3-(1-methylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (PubChem CID 136933676) has the molecular formula C37H47ClN6O9 and a molecular weight of 755.27 g/mol. Its IUPAC name is [3-chloro-4-[2-[[(2S)-3-(1-methylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.

Molecular Properties

• Compound Name: [3-chloro-4-[2-[[(2S)-3-(1-methylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
• PubChem CID: 136933676
• Molecular Formula: C37H47ClN6O9
• Molecular Weight: 755.27 g/mol
• Exact Mass: 754.31
• IUPAC Name: [3-chloro-4-[2-[[(2S)-3-(1-methylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
• SMILES: Cn1cnc(C[C@H](NC(=O)Cc2ccc(OC(=O)c3ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3)cc2Cl)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C37H47ClN6O9/c1-35(2,3)51-31(47)28(18-25-20-44(10)21-39-25)41-29(45)17-23-13-16-26(19-27(23)38)50-30(46)22-11-14-24(15-12-22)40-32(42-33(48)52-36(4,5)6)43-34(49)53-37(7,8)9/h11-16,19-21,28H,17-18H2,1-10H3,(H,41,45)(H2,40,42,43,48,49)/t28-/m0/s1
• InChIKey: DAVMCGCOMYURRH-NDEPHWFRSA-N
• XLogP: 5.94
• TPSA: 188.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.27
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[2-[[(2S)-3-(1-methylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The IUPAC name of [3-chloro-4-[2-[[(2S)-3-(1-methylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (CID 136933676) is [3-chloro-4-[2-[[(2S)-3-(1-methylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.

What is the SMILES notation for [3-chloro-4-[2-[[(2S)-3-(1-methylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The canonical SMILES for [3-chloro-4-[2-[[(2S)-3-(1-methylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is Cn1cnc(C[C@H](NC(=O)Cc2ccc(OC(=O)c3ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3)cc2Cl)C(=O)OC(C)(C)C)c1.

What is the InChIKey of [3-chloro-4-[2-[[(2S)-3-(1-methylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The InChIKey is DAVMCGCOMYURRH-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H47ClN6O9/c1-35(2,3)51-31(47)28(18-25-20-44(10)21-39-25)41-29(45)17-23-13-16-26(19-27(23)38)50-30(46)22-11-14-24(15-12-22)40-32(42-33(48)52-36(4,5)6)43-34(49)53-37(7,8)9/h11-16,19-21,28H,17-18H2,1-10H3,(H,41,45)(H2,40,42,43,48,49)/t28-/m0/s1.

What are the key properties of [3-chloro-4-[2-[[(2S)-3-(1-methylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

[3-chloro-4-[2-[[(2S)-3-(1-methylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate has a molecular weight of 755.27 g/mol, XLogP of 5.94, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-4-[2-[[(2S)-3-(1-methylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is sourced from PubChem (CID 136933676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).