[4-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C33H37N5O9 — CID 135480420

About [4-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

[4-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 135480420) has the molecular formula C33H37N5O9 and a molecular weight of 647.69 g/mol. Its IUPAC name is [4-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: [4-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
• PubChem CID: 135480420
• Molecular Formula: C33H37N5O9
• Molecular Weight: 647.69 g/mol
• Exact Mass: 647.26
• IUPAC Name: [4-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)Oc1ccc(N=C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C33H37N5O9/c1-33(2,3)47-32(43)36-26(18-19-27(34)39)28(40)46-25-16-14-24(15-17-25)35-29(37-30(41)44-20-22-10-6-4-7-11-22)38-31(42)45-21-23-12-8-5-9-13-23/h4-17,26H,18-21H2,1-3H3,(H2,34,39)(H,36,43)(H2,35,37,38,41,42)/t26-/m0/s1
• InChIKey: AFNFLJHAKOVRMO-SANMLTNESA-N
• XLogP: 4.59
• TPSA: 196.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.69
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
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 [4-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The IUPAC name of [4-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 135480420) is [4-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

What is the SMILES notation for [4-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The canonical SMILES for [4-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)Oc1ccc(N=C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)cc1.

What is the InChIKey of [4-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The InChIKey is AFNFLJHAKOVRMO-SANMLTNESA-N. The full InChI is InChI=1S/C33H37N5O9/c1-33(2,3)47-32(43)36-26(18-19-27(34)39)28(40)46-25-16-14-24(15-17-25)35-29(37-30(41)44-20-22-10-6-4-7-11-22)38-31(42)45-21-23-12-8-5-9-13-23/h4-17,26H,18-21H2,1-3H3,(H2,34,39)(H,36,43)(H2,35,37,38,41,42)/t26-/m0/s1.

What are the key properties of [4-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

[4-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 647.69 g/mol, XLogP of 4.59, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 135480420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).