benzyl 5-(phenylmethoxycarbonylamino)-2-(3-phenylpropoxycarbonylamino)pentanoate

C30H34N2O6 — CID 6733670

IUPACbenzyl 5-(phenylmethoxycarbonylamino)-2-(3-phenylpropoxycarbonylamino)pentanoate
SMILESO=C(NCCCC(NC(=O)OCCCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C30H34N2O6/c33-28(37-22-25-14-6-2-7-15-25)27(32-30(35)36-21-11-18-24-12-4-1-5-13-24)19-10-20-31-29(34)38-23-26-16-8-3-9-17-26/h1-9,12-17,27H,10-11,18-23H2,(H,31,34)(H,32,35)
InChIKeyQIYYIBGQSNAHDR-UHFFFAOYSA-N
MW518.61 g/mol
LogP5.16
Rot. Bonds14

About benzyl 5-(phenylmethoxycarbonylamino)-2-(3-phenylpropoxycarbonylamino)pentanoate

benzyl 5-(phenylmethoxycarbonylamino)-2-(3-phenylpropoxycarbonylamino)pentanoate (PubChem CID 6733670) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is benzyl 5-(phenylmethoxycarbonylamino)-2-(3-phenylpropoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namebenzyl 5-(phenylmethoxycarbonylamino)-2-(3-phenylpropoxycarbonylamino)pentanoate
PubChem CID6733670
Molecular FormulaC30H34N2O6
Molecular Weight518.61 g/mol
Exact Mass518.24
IUPAC Namebenzyl 5-(phenylmethoxycarbonylamino)-2-(3-phenylpropoxycarbonylamino)pentanoate
SMILESO=C(NCCCC(NC(=O)OCCCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C30H34N2O6/c33-28(37-22-25-14-6-2-7-15-25)27(32-30(35)36-21-11-18-24-12-4-1-5-13-24)19-10-20-31-29(34)38-23-26-16-8-3-9-17-26/h1-9,12-17,27H,10-11,18-23H2,(H,31,34)(H,32,35)
InChIKeyQIYYIBGQSNAHDR-UHFFFAOYSA-N
XLogP5.16
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 166903583
(2,5-dioxopyrrolidin-1-yl) (2R)-2,5-bis(phenylmethoxycarbonylamino)pentanoate
CID 129407054
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(phenylmethoxycarbonylamino)-2-(3-phenylpropoxycarbonylamino)pentanoate?
The IUPAC name of benzyl 5-(phenylmethoxycarbonylamino)-2-(3-phenylpropoxycarbonylamino)pentanoate (CID 6733670) is benzyl 5-(phenylmethoxycarbonylamino)-2-(3-phenylpropoxycarbonylamino)pentanoate.
What is the SMILES notation for benzyl 5-(phenylmethoxycarbonylamino)-2-(3-phenylpropoxycarbonylamino)pentanoate?
The canonical SMILES for benzyl 5-(phenylmethoxycarbonylamino)-2-(3-phenylpropoxycarbonylamino)pentanoate is O=C(NCCCC(NC(=O)OCCCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 5-(phenylmethoxycarbonylamino)-2-(3-phenylpropoxycarbonylamino)pentanoate?
The InChIKey is QIYYIBGQSNAHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O6/c33-28(37-22-25-14-6-2-7-15-25)27(32-30(35)36-21-11-18-24-12-4-1-5-13-24)19-10-20-31-29(34)38-23-26-16-8-3-9-17-26/h1-9,12-17,27H,10-11,18-23H2,(H,31,34)(H,32,35).
What are the key properties of benzyl 5-(phenylmethoxycarbonylamino)-2-(3-phenylpropoxycarbonylamino)pentanoate?
benzyl 5-(phenylmethoxycarbonylamino)-2-(3-phenylpropoxycarbonylamino)pentanoate has a molecular weight of 518.61 g/mol, XLogP of 5.16, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(phenylmethoxycarbonylamino)-2-(3-phenylpropoxycarbonylamino)pentanoate is sourced from PubChem (CID 6733670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).