phenyl N-(2-aminoethyl)-N-(1-amino-3-oxohenicosyl)carbamate

C30H53N3O3 — CID 174415618

IUPACphenyl N-(2-aminoethyl)-N-(1-amino-3-oxohenicosyl)carbamate
SMILESCCCCCCCCCCCCCCCCCCC(=O)CC(N)N(CCN)C(=O)Oc1ccccc1
InChIInChI=1S/C30H53N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-27(34)26-29(32)33(25-24-31)30(35)36-28-22-19-17-20-23-28/h17,19-20,22-23,29H,2-16,18,21,24-26,31-32H2,1H3
InChIKeyCQVYRHMAUWSXEX-UHFFFAOYSA-N
MW503.77 g/mol
LogP7.34
Rot. Bonds23

About phenyl N-(2-aminoethyl)-N-(1-amino-3-oxohenicosyl)carbamate

phenyl N-(2-aminoethyl)-N-(1-amino-3-oxohenicosyl)carbamate (PubChem CID 174415618) has the molecular formula C30H53N3O3 and a molecular weight of 503.77 g/mol. Its IUPAC name is phenyl N-(2-aminoethyl)-N-(1-amino-3-oxohenicosyl)carbamate.

Molecular Properties

Compound Namephenyl N-(2-aminoethyl)-N-(1-amino-3-oxohenicosyl)carbamate
PubChem CID174415618
Molecular FormulaC30H53N3O3
Molecular Weight503.77 g/mol
Exact Mass503.41
IUPAC Namephenyl N-(2-aminoethyl)-N-(1-amino-3-oxohenicosyl)carbamate
SMILESCCCCCCCCCCCCCCCCCCC(=O)CC(N)N(CCN)C(=O)Oc1ccccc1
InChIInChI=1S/C30H53N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-27(34)26-29(32)33(25-24-31)30(35)36-28-22-19-17-20-23-28/h17,19-20,22-23,29H,2-16,18,21,24-26,31-32H2,1H3
InChIKeyCQVYRHMAUWSXEX-UHFFFAOYSA-N
XLogP7.34
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.77
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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phenyl triacontanoate
CID 54018873
alumane;phenyl octadecanoate
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mercury;phenyl octadecanoate
CID 158061503
phenyl N-(3-aminopropyl)-N-propan-2-ylcarbamate
CID 43137069
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
phenyl N-butyl-N-methylcarbamate
CID 564973
phenyl (2R)-5-amino-2-[(2-aminoacetyl)-octadecylamino]-5-oxopentanoate;hydrochloride
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phenyl 6-aminohexanoate
CID 67610552

Frequently Asked Questions

What is the IUPAC name of phenyl N-(2-aminoethyl)-N-(1-amino-3-oxohenicosyl)carbamate?
The IUPAC name of phenyl N-(2-aminoethyl)-N-(1-amino-3-oxohenicosyl)carbamate (CID 174415618) is phenyl N-(2-aminoethyl)-N-(1-amino-3-oxohenicosyl)carbamate.
What is the SMILES notation for phenyl N-(2-aminoethyl)-N-(1-amino-3-oxohenicosyl)carbamate?
The canonical SMILES for phenyl N-(2-aminoethyl)-N-(1-amino-3-oxohenicosyl)carbamate is CCCCCCCCCCCCCCCCCCC(=O)CC(N)N(CCN)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-(2-aminoethyl)-N-(1-amino-3-oxohenicosyl)carbamate?
The InChIKey is CQVYRHMAUWSXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-27(34)26-29(32)33(25-24-31)30(35)36-28-22-19-17-20-23-28/h17,19-20,22-23,29H,2-16,18,21,24-26,31-32H2,1H3.
What are the key properties of phenyl N-(2-aminoethyl)-N-(1-amino-3-oxohenicosyl)carbamate?
phenyl N-(2-aminoethyl)-N-(1-amino-3-oxohenicosyl)carbamate has a molecular weight of 503.77 g/mol, XLogP of 7.34, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(2-aminoethyl)-N-(1-amino-3-oxohenicosyl)carbamate is sourced from PubChem (CID 174415618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).