benzyl N-[(2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-(3,4-dimethylanilino)-1-oxopentan-2-yl]carbamate

C38H41N5O7 — CID 124587115

About benzyl N-[(2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-(3,4-dimethylanilino)-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-(3,4-dimethylanilino)-1-oxopentan-2-yl]carbamate (PubChem CID 124587115) has the molecular formula C38H41N5O7 and a molecular weight of 679.77 g/mol. Its IUPAC name is benzyl N-[(2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-(3,4-dimethylanilino)-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-(3,4-dimethylanilino)-1-oxopentan-2-yl]carbamate
• PubChem CID: 124587115
• Molecular Formula: C38H41N5O7
• Molecular Weight: 679.77 g/mol
• Exact Mass: 679.30
• IUPAC Name: benzyl N-[(2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-(3,4-dimethylanilino)-1-oxopentan-2-yl]carbamate
• SMILES: Cc1ccc(NC(=O)[C@H](CCCN=C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)cc1C
• InChI: InChI=1S/C38H41N5O7/c1-27-20-21-32(23-28(27)2)40-34(44)33(41-36(45)48-24-29-13-6-3-7-14-29)19-12-22-39-35(42-37(46)49-25-30-15-8-4-9-16-30)43-38(47)50-26-31-17-10-5-11-18-31/h3-11,13-18,20-21,23,33H,12,19,22,24-26H2,1-2H3,(H,40,44)(H,41,45)(H2,39,42,43,46,47)/t33-/m0/s1
• InChIKey: VGFWJXGFOBSZKY-XIFFEERXSA-N
• XLogP: 6.53
• TPSA: 156.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.77
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-(3,4-dimethylanilino)-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-(3,4-dimethylanilino)-1-oxopentan-2-yl]carbamate (CID 124587115) is benzyl N-[(2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-(3,4-dimethylanilino)-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-(3,4-dimethylanilino)-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-(3,4-dimethylanilino)-1-oxopentan-2-yl]carbamate is Cc1ccc(NC(=O)[C@H](CCCN=C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)cc1C.

What is the InChIKey of benzyl N-[(2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-(3,4-dimethylanilino)-1-oxopentan-2-yl]carbamate?

The InChIKey is VGFWJXGFOBSZKY-XIFFEERXSA-N. The full InChI is InChI=1S/C38H41N5O7/c1-27-20-21-32(23-28(27)2)40-34(44)33(41-36(45)48-24-29-13-6-3-7-14-29)19-12-22-39-35(42-37(46)49-25-30-15-8-4-9-16-30)43-38(47)50-26-31-17-10-5-11-18-31/h3-11,13-18,20-21,23,33H,12,19,22,24-26H2,1-2H3,(H,40,44)(H,41,45)(H2,39,42,43,46,47)/t33-/m0/s1.

What are the key properties of benzyl N-[(2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-(3,4-dimethylanilino)-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-(3,4-dimethylanilino)-1-oxopentan-2-yl]carbamate has a molecular weight of 679.77 g/mol, XLogP of 6.53, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-(3,4-dimethylanilino)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 124587115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).