N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxypropanediamide

C24H31N3O4 — CID 10717280

IUPACN-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxypropanediamide
SMILESCC(C)CC(C(=O)NOCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc1ccccc1
InChIInChI=1S/C24H31N3O4/c1-17(2)14-21(24(30)27-31-16-20-12-8-5-9-13-20)23(29)26-18(3)22(28)25-15-19-10-6-4-7-11-19/h4-13,17-18,21H,14-16H2,1-3H3,(H,25,28)(H,26,29)(H,27,30)/t18-,21?/m0/s1
InChIKeyNMISFIBWWCLGMZ-YMXDCFFPSA-N
MW425.53 g/mol
LogP2.72
Rot. Bonds11

About N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxypropanediamide

N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxypropanediamide (PubChem CID 10717280) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxypropanediamide.

Molecular Properties

Compound NameN-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxypropanediamide
PubChem CID10717280
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC NameN-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxypropanediamide
SMILESCC(C)CC(C(=O)NOCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc1ccccc1
InChIInChI=1S/C24H31N3O4/c1-17(2)14-21(24(30)27-31-16-20-12-8-5-9-13-20)23(29)26-18(3)22(28)25-15-19-10-6-4-7-11-19/h4-13,17-18,21H,14-16H2,1-3H3,(H,25,28)(H,26,29)(H,27,30)/t18-,21?/m0/s1
InChIKeyNMISFIBWWCLGMZ-YMXDCFFPSA-N
XLogP2.72
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(benzylcarbamoyl)phenyl]-2-(2-methylpropyl)-N'-phenylmethoxypropanediamide
CID 10672155
(2R)-2-amino-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-methylpentanamide
CID 15296843
ethyl 4-methyl-2-(phenylmethoxycarbamoyl)pentanoate
CID 10402138
2-methylpropyl N-[1-(benzylamino)-1-oxopropan-2-yl]carbamate
CID 123797558
2-(carbamoylamino)-4-methyl-N-phenylmethoxypentanamide
CID 60668454
(2S)-2-acetamido-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]propanamide
CID 167024593
2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3-methylpentanamide;hydrochloride
CID 119750986
2-[(2-aminoacetyl)amino]-N-benzylpropanamide
CID 119304547
N-benzyl-2-(methylcarbamoylamino)propanamide
CID 47377374
(2S)-2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3,3-dimethylbutanamide
CID 119750973
(2R)-N-[(2S)-1-oxo-1-(phenylmethoxyamino)propan-2-yl]-2-phenylbutanamide
CID 57147661
(2R)-2-amino-N-phenylmethoxypropanamide
CID 54406296

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxypropanediamide?
The IUPAC name of N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxypropanediamide (CID 10717280) is N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxypropanediamide.
What is the SMILES notation for N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxypropanediamide?
The canonical SMILES for N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxypropanediamide is CC(C)CC(C(=O)NOCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc1ccccc1.
What is the InChIKey of N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxypropanediamide?
The InChIKey is NMISFIBWWCLGMZ-YMXDCFFPSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-17(2)14-21(24(30)27-31-16-20-12-8-5-9-13-20)23(29)26-18(3)22(28)25-15-19-10-6-4-7-11-19/h4-13,17-18,21H,14-16H2,1-3H3,(H,25,28)(H,26,29)(H,27,30)/t18-,21?/m0/s1.
What are the key properties of N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxypropanediamide?
N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxypropanediamide has a molecular weight of 425.53 g/mol, XLogP of 2.72, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxypropanediamide is sourced from PubChem (CID 10717280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).