benzyl 5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]-2-(phenylmethoxycarbonylamino)pentanoate

C29H30N2O7 — CID 2883921

IUPACbenzyl 5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]-2-(phenylmethoxycarbonylamino)pentanoate
SMILESO=C(CCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C29H30N2O7/c32-26(30-18-27(33)36-19-22-10-4-1-5-11-22)17-16-25(28(34)37-20-23-12-6-2-7-13-23)31-29(35)38-21-24-14-8-3-9-15-24/h1-15,25H,16-21H2,(H,30,32)(H,31,35)
InChIKeyPLNRXNZWMSENFG-UHFFFAOYSA-N
MW518.57 g/mol
LogP3.66
Rot. Bonds13

About benzyl 5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]-2-(phenylmethoxycarbonylamino)pentanoate

benzyl 5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 2883921) has the molecular formula C29H30N2O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is benzyl 5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namebenzyl 5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID2883921
Molecular FormulaC29H30N2O7
Molecular Weight518.57 g/mol
Exact Mass518.21
IUPAC Namebenzyl 5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]-2-(phenylmethoxycarbonylamino)pentanoate
SMILESO=C(CCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C29H30N2O7/c32-26(30-18-27(33)36-19-22-10-4-1-5-11-22)17-16-25(28(34)37-20-23-12-6-2-7-13-23)31-29(35)38-21-24-14-8-3-9-15-24/h1-15,25H,16-21H2,(H,30,32)(H,31,35)
InChIKeyPLNRXNZWMSENFG-UHFFFAOYSA-N
XLogP3.66
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of benzyl 5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]-2-(phenylmethoxycarbonylamino)pentanoate (CID 2883921) is benzyl 5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for benzyl 5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for benzyl 5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]-2-(phenylmethoxycarbonylamino)pentanoate is O=C(CCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is PLNRXNZWMSENFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O7/c32-26(30-18-27(33)36-19-22-10-4-1-5-11-22)17-16-25(28(34)37-20-23-12-6-2-7-13-23)31-29(35)38-21-24-14-8-3-9-15-24/h1-15,25H,16-21H2,(H,30,32)(H,31,35).
What are the key properties of benzyl 5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]-2-(phenylmethoxycarbonylamino)pentanoate?
benzyl 5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 518.57 g/mol, XLogP of 3.66, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 2883921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).