N-[1-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide

C28H31N5O2 — CID 45378330

IUPACN-[1-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@@H](c1ccccc1)N(C(=O)c1ccccc1)C(C)(C)C(=O)N[C@H](CN=[N+]=[N-])Cc1ccccc1
InChIInChI=1S/C28H31N5O2/c1-21(23-15-9-5-10-16-23)33(26(34)24-17-11-6-12-18-24)28(2,3)27(35)31-25(20-30-32-29)19-22-13-7-4-8-14-22/h4-18,21,25H,19-20H2,1-3H3,(H,31,35)/t21-,25-/m0/s1
InChIKeyXNBZEANVCPOTCU-OFVILXPXSA-N
MW469.59 g/mol
LogP5.71
Rot. Bonds10

About N-[1-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide

N-[1-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 45378330) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[1-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound NameN-[1-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID45378330
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC NameN-[1-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@@H](c1ccccc1)N(C(=O)c1ccccc1)C(C)(C)C(=O)N[C@H](CN=[N+]=[N-])Cc1ccccc1
InChIInChI=1S/C28H31N5O2/c1-21(23-15-9-5-10-16-23)33(26(34)24-17-11-6-12-18-24)28(2,3)27(35)31-25(20-30-32-29)19-22-13-7-4-8-14-22/h4-18,21,25H,19-20H2,1-3H3,(H,31,35)/t21-,25-/m0/s1
InChIKeyXNBZEANVCPOTCU-OFVILXPXSA-N
XLogP5.71
TPSA98.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[benzoyl-[(1S)-1-phenylethyl]amino]-2-methylpropanoyl]amino]-2-phenylacetic acid
CID 102038984
N-[2-methyl-1-[[(1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]amino]-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide
CID 25194086
N-[(2S)-1-azido-3-phenylpropan-2-yl]-1,1,1-trifluoromethanesulfonamide
CID 135040471
(2S)-1-azido-3-phenylpropan-2-ol
CID 101111843
3-(2-azidoethyl)-2-oxo-4,5-diphenylpentanoic acid
CID 71240503
2-[[(2S)-1-azidopentan-2-yl]amino]-1-phenylethanone
CID 153490086
[(2S)-1-azido-3-phenylpropan-2-yl] N-tert-butylcarbamate
CID 175041010
tert-butyl N-(4-azido-3-hydroxy-1-phenylbutan-2-yl)carbamate
CID 59131603
tert-butyl N-[(2R)-1-azido-3-benzylsulfanylpropan-2-yl]carbamate
CID 25058800
(3S)-3-amino-4-azido-2-benzylbutanoic acid
CID 142639900
N-[1-(dimethylamino)-3-phenylpropan-2-yl]-2,2-dimethylpropanamide
CID 146198443
[(4S)-4-(azidomethyl)-2-methyl-5-phenylpentan-2-yl] carbamate
CID 140501805

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of N-[1-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide (CID 45378330) is N-[1-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for N-[1-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for N-[1-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide is C[C@@H](c1ccccc1)N(C(=O)c1ccccc1)C(C)(C)C(=O)N[C@H](CN=[N+]=[N-])Cc1ccccc1.
What is the InChIKey of N-[1-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is XNBZEANVCPOTCU-OFVILXPXSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-21(23-15-9-5-10-16-23)33(26(34)24-17-11-6-12-18-24)28(2,3)27(35)31-25(20-30-32-29)19-22-13-7-4-8-14-22/h4-18,21,25H,19-20H2,1-3H3,(H,31,35)/t21-,25-/m0/s1.
What are the key properties of N-[1-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide?
N-[1-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 469.59 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 45378330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).