(2r)-n-{[4-(Aminomethyl)phenyl]carbonylamino}-2-[(tert-butoxy)carbonylamino]-4-phenylbutanamide

C23H30N4O4 — CID 58794955

IUPACtert-butyl N-[(2R)-1-[2-[4-(aminomethyl)benzoyl]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCC1=CC=CC=C1)C(=O)NNC(=O)C2=CC=C(C=C2)CN
InChIInChI=1S/C23H30N4O4/c1-23(2,3)31-22(30)25-19(14-11-16-7-5-4-6-8-16)21(29)27-26-20(28)18-12-9-17(15-24)10-13-18/h4-10,12-13,19H,11,14-15,24H2,1-3H3,(H,25,30)(H,26,28)(H,27,29)/t19-/m1/s1
InChIKeyBZZAJQILEFBTSG-LJQANCHMSA-N
MW426.50 g/mol
LogP2.60
Rot. Bonds9

About (2r)-n-{[4-(Aminomethyl)phenyl]carbonylamino}-2-[(tert-butoxy)carbonylamino]-4-phenylbutanamide

(2r)-n-{[4-(Aminomethyl)phenyl]carbonylamino}-2-[(tert-butoxy)carbonylamino]-4-phenylbutanamide (PubChem CID 58794955) has the molecular formula C23H30N4O4 and a molecular weight of 426.50 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[2-[4-(aminomethyl)benzoyl]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name(2r)-n-{[4-(Aminomethyl)phenyl]carbonylamino}-2-[(tert-butoxy)carbonylamino]-4-phenylbutanamide
PubChem CID58794955
Molecular FormulaC23H30N4O4
Molecular Weight426.50 g/mol
Exact Mass426.23
IUPAC Nametert-butyl N-[(2R)-1-[2-[4-(aminomethyl)benzoyl]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCC1=CC=CC=C1)C(=O)NNC(=O)C2=CC=C(C=C2)CN
InChIInChI=1S/C23H30N4O4/c1-23(2,3)31-22(30)25-19(14-11-16-7-5-4-6-8-16)21(29)27-26-20(28)18-12-9-17(15-24)10-13-18/h4-10,12-13,19H,11,14-15,24H2,1-3H3,(H,25,30)(H,26,28)(H,27,29)/t19-/m1/s1
InChIKeyBZZAJQILEFBTSG-LJQANCHMSA-N
XLogP2.60
TPSA123.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity591

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2r)-n-{[4-(Aminomethyl)phenyl]carbonylamino}-2-[(tert-butoxy)carbonylamino]-4-phenylbutanamide?
The IUPAC name of (2r)-n-{[4-(Aminomethyl)phenyl]carbonylamino}-2-[(tert-butoxy)carbonylamino]-4-phenylbutanamide (CID 58794955) is tert-butyl N-[(2R)-1-[2-[4-(aminomethyl)benzoyl]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate.
What is the SMILES notation for (2r)-n-{[4-(Aminomethyl)phenyl]carbonylamino}-2-[(tert-butoxy)carbonylamino]-4-phenylbutanamide?
The canonical SMILES for (2r)-n-{[4-(Aminomethyl)phenyl]carbonylamino}-2-[(tert-butoxy)carbonylamino]-4-phenylbutanamide is CC(C)(C)OC(=O)N[C@H](CCC1=CC=CC=C1)C(=O)NNC(=O)C2=CC=C(C=C2)CN.
What is the InChIKey of (2r)-n-{[4-(Aminomethyl)phenyl]carbonylamino}-2-[(tert-butoxy)carbonylamino]-4-phenylbutanamide?
The InChIKey is BZZAJQILEFBTSG-LJQANCHMSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-23(2,3)31-22(30)25-19(14-11-16-7-5-4-6-8-16)21(29)27-26-20(28)18-12-9-17(15-24)10-13-18/h4-10,12-13,19H,11,14-15,24H2,1-3H3,(H,25,30)(H,26,28)(H,27,29)/t19-/m1/s1.
What are the key properties of (2r)-n-{[4-(Aminomethyl)phenyl]carbonylamino}-2-[(tert-butoxy)carbonylamino]-4-phenylbutanamide?
(2r)-n-{[4-(Aminomethyl)phenyl]carbonylamino}-2-[(tert-butoxy)carbonylamino]-4-phenylbutanamide has a molecular weight of 426.50 g/mol, XLogP of 2.60, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2r)-n-{[4-(Aminomethyl)phenyl]carbonylamino}-2-[(tert-butoxy)carbonylamino]-4-phenylbutanamide is sourced from PubChem (CID 58794955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).