benzyl 6-[bis(2-phenylacetyl)amino]hexanoate

C29H31NO4 — CID 21156409

IUPACbenzyl 6-[bis(2-phenylacetyl)amino]hexanoate
SMILESO=C(CCCCCN(C(=O)Cc1ccccc1)C(=O)Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H31NO4/c31-27(21-24-13-5-1-6-14-24)30(28(32)22-25-15-7-2-8-16-25)20-12-4-11-19-29(33)34-23-26-17-9-3-10-18-26/h1-3,5-10,13-18H,4,11-12,19-23H2
InChIKeyHUFAAHYSUDAPMH-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.13
Rot. Bonds12

About benzyl 6-[bis(2-phenylacetyl)amino]hexanoate

benzyl 6-[bis(2-phenylacetyl)amino]hexanoate (PubChem CID 21156409) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is benzyl 6-[bis(2-phenylacetyl)amino]hexanoate.

Molecular Properties

Compound Namebenzyl 6-[bis(2-phenylacetyl)amino]hexanoate
PubChem CID21156409
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Namebenzyl 6-[bis(2-phenylacetyl)amino]hexanoate
SMILESO=C(CCCCCN(C(=O)Cc1ccccc1)C(=O)Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H31NO4/c31-27(21-24-13-5-1-6-14-24)30(28(32)22-25-15-7-2-8-16-25)20-12-4-11-19-29(33)34-23-26-17-9-3-10-18-26/h1-3,5-10,13-18H,4,11-12,19-23H2
InChIKeyHUFAAHYSUDAPMH-UHFFFAOYSA-N
XLogP5.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 10-oxo-11-phenylundecanoate
CID 170190928
benzyl 5-(dimethylamino)pentanoate
CID 66632292
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
benzyl heptadecanoate
CID 522569
benzyl 12-oxotridecanoate
CID 21035822
benzyl 5-hydroxypentanoate
CID 19788674
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
1-O-benzyl 12-O-carbamoyl dodecanedioate
CID 159562701
benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate
CID 134252022
benzyl 5-[ethyl(propyl)amino]pentanoate
CID 168985583

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[bis(2-phenylacetyl)amino]hexanoate?
The IUPAC name of benzyl 6-[bis(2-phenylacetyl)amino]hexanoate (CID 21156409) is benzyl 6-[bis(2-phenylacetyl)amino]hexanoate.
What is the SMILES notation for benzyl 6-[bis(2-phenylacetyl)amino]hexanoate?
The canonical SMILES for benzyl 6-[bis(2-phenylacetyl)amino]hexanoate is O=C(CCCCCN(C(=O)Cc1ccccc1)C(=O)Cc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 6-[bis(2-phenylacetyl)amino]hexanoate?
The InChIKey is HUFAAHYSUDAPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c31-27(21-24-13-5-1-6-14-24)30(28(32)22-25-15-7-2-8-16-25)20-12-4-11-19-29(33)34-23-26-17-9-3-10-18-26/h1-3,5-10,13-18H,4,11-12,19-23H2.
What are the key properties of benzyl 6-[bis(2-phenylacetyl)amino]hexanoate?
benzyl 6-[bis(2-phenylacetyl)amino]hexanoate has a molecular weight of 457.57 g/mol, XLogP of 5.13, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[bis(2-phenylacetyl)amino]hexanoate is sourced from PubChem (CID 21156409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).