[3-cyclopropyl-4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

C42H52N4O9 — CID 136933671

About [3-cyclopropyl-4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

[3-cyclopropyl-4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (PubChem CID 136933671) has the molecular formula C42H52N4O9 and a molecular weight of 756.90 g/mol. Its IUPAC name is [3-cyclopropyl-4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.

Molecular Properties

• Compound Name: [3-cyclopropyl-4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
• PubChem CID: 136933671
• Molecular Formula: C42H52N4O9
• Molecular Weight: 756.90 g/mol
• Exact Mass: 756.37
• IUPAC Name: [3-cyclopropyl-4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
• SMILES: CC(C)(C)OC(=O)NC(=Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)OC(C)(C)C)c(C3CC3)c2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C42H52N4O9/c1-40(2,3)53-36(49)33(23-26-13-11-10-12-14-26)44-34(47)24-29-19-22-31(25-32(29)27-15-16-27)52-35(48)28-17-20-30(21-18-28)43-37(45-38(50)54-41(4,5)6)46-39(51)55-42(7,8)9/h10-14,17-22,25,27,33H,15-16,23-24H2,1-9H3,(H,44,47)(H2,43,45,46,50,51)/t33-/m0/s1
• InChIKey: QICCTGUVXXEVJD-XIFFEERXSA-N
• XLogP: 7.43
• TPSA: 170.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.90
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-cyclopropyl-4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The IUPAC name of [3-cyclopropyl-4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (CID 136933671) is [3-cyclopropyl-4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.

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

The canonical SMILES for [3-cyclopropyl-4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is CC(C)(C)OC(=O)NC(=Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)OC(C)(C)C)c(C3CC3)c2)cc1)NC(=O)OC(C)(C)C.

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

The InChIKey is QICCTGUVXXEVJD-XIFFEERXSA-N. The full InChI is InChI=1S/C42H52N4O9/c1-40(2,3)53-36(49)33(23-26-13-11-10-12-14-26)44-34(47)24-29-19-22-31(25-32(29)27-15-16-27)52-35(48)28-17-20-30(21-18-28)43-37(45-38(50)54-41(4,5)6)46-39(51)55-42(7,8)9/h10-14,17-22,25,27,33H,15-16,23-24H2,1-9H3,(H,44,47)(H2,43,45,46,50,51)/t33-/m0/s1.

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

[3-cyclopropyl-4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate has a molecular weight of 756.90 g/mol, XLogP of 7.43, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyclopropyl-4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is sourced from PubChem (CID 136933671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).