[5-[2-[[(2S)-1-(4-acetylphenyl)-3-oxobutan-2-yl]amino]-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

C42H50N4O9 — CID 136998562

About [5-[2-[[(2S)-1-(4-acetylphenyl)-3-oxobutan-2-yl]amino]-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

[5-[2-[[(2S)-1-(4-acetylphenyl)-3-oxobutan-2-yl]amino]-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (PubChem CID 136998562) has the molecular formula C42H50N4O9 and a molecular weight of 754.88 g/mol. Its IUPAC name is [5-[2-[[(2S)-1-(4-acetylphenyl)-3-oxobutan-2-yl]amino]-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.

Molecular Properties

• Compound Name: [5-[2-[[(2S)-1-(4-acetylphenyl)-3-oxobutan-2-yl]amino]-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
• PubChem CID: 136998562
• Molecular Formula: C42H50N4O9
• Molecular Weight: 754.88 g/mol
• Exact Mass: 754.36
• IUPAC Name: [5-[2-[[(2S)-1-(4-acetylphenyl)-3-oxobutan-2-yl]amino]-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
• SMILES: CC(=O)c1ccc(C[C@H](NC(=O)CC2CCCc3cc(OC(=O)c4ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc4)ccc32)C(C)=O)cc1
• InChI: InChI=1S/C42H50N4O9/c1-25(47)28-14-12-27(13-15-28)22-35(26(2)48)44-36(49)24-31-11-9-10-30-23-33(20-21-34(30)31)53-37(50)29-16-18-32(19-17-29)43-38(45-39(51)54-41(3,4)5)46-40(52)55-42(6,7)8/h12-21,23,31,35H,9-11,22,24H2,1-8H3,(H,44,49)(H2,43,45,46,51,52)/t31?,35-/m0/s1
• InChIKey: HSVQPRNEDFYFOQ-IKAUJVHPSA-N
• XLogP: 7.27
• TPSA: 178.56 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	754.88
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 [5-[2-[[(2S)-1-(4-acetylphenyl)-3-oxobutan-2-yl]amino]-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The IUPAC name of [5-[2-[[(2S)-1-(4-acetylphenyl)-3-oxobutan-2-yl]amino]-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (CID 136998562) is [5-[2-[[(2S)-1-(4-acetylphenyl)-3-oxobutan-2-yl]amino]-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.

What is the SMILES notation for [5-[2-[[(2S)-1-(4-acetylphenyl)-3-oxobutan-2-yl]amino]-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The canonical SMILES for [5-[2-[[(2S)-1-(4-acetylphenyl)-3-oxobutan-2-yl]amino]-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is CC(=O)c1ccc(C[C@H](NC(=O)CC2CCCc3cc(OC(=O)c4ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc4)ccc32)C(C)=O)cc1.

What is the InChIKey of [5-[2-[[(2S)-1-(4-acetylphenyl)-3-oxobutan-2-yl]amino]-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The InChIKey is HSVQPRNEDFYFOQ-IKAUJVHPSA-N. The full InChI is InChI=1S/C42H50N4O9/c1-25(47)28-14-12-27(13-15-28)22-35(26(2)48)44-36(49)24-31-11-9-10-30-23-33(20-21-34(30)31)53-37(50)29-16-18-32(19-17-29)43-38(45-39(51)54-41(3,4)5)46-40(52)55-42(6,7)8/h12-21,23,31,35H,9-11,22,24H2,1-8H3,(H,44,49)(H2,43,45,46,51,52)/t31?,35-/m0/s1.

What are the key properties of [5-[2-[[(2S)-1-(4-acetylphenyl)-3-oxobutan-2-yl]amino]-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

[5-[2-[[(2S)-1-(4-acetylphenyl)-3-oxobutan-2-yl]amino]-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate has a molecular weight of 754.88 g/mol, XLogP of 7.27, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[[(2S)-1-(4-acetylphenyl)-3-oxobutan-2-yl]amino]-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is sourced from PubChem (CID 136998562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).