benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate

C27H30N2O3 — CID 141145245

IUPACbenzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
SMILESO=C(NC(Cc1ccccc1)C(=O)NCCCCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H30N2O3/c30-26(28-19-11-10-14-22-12-4-1-5-13-22)25(20-23-15-6-2-7-16-23)29-27(31)32-21-24-17-8-3-9-18-24/h1-9,12-13,15-18,25H,10-11,14,19-21H2,(H,28,30)(H,29,31)
InChIKeyXNFPNAKQOSUGEL-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.66
Rot. Bonds11

About benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate

benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate (PubChem CID 141145245) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
PubChem CID141145245
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Namebenzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
SMILESO=C(NC(Cc1ccccc1)C(=O)NCCCCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H30N2O3/c30-26(28-19-11-10-14-22-12-4-1-5-13-22)25(20-23-15-6-2-7-16-23)29-27(31)32-21-24-17-8-3-9-18-24/h1-9,12-13,15-18,25H,10-11,14,19-21H2,(H,28,30)(H,29,31)
InChIKeyXNFPNAKQOSUGEL-UHFFFAOYSA-N
XLogP4.66
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
benzyl N-[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71211469
benzyl N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71211470
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
benzyl [4-[(2S)-3-oxo-3-(2-phenylethylamino)-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate
CID 126343835
benzyl N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]carbamate
CID 2973242
benzyl N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate;dihydroxy(oxo)phosphanium
CID 70147740
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl N-[(2S)-1-oxo-3-phenyl-1-[3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-(3-phenylpropylcarbamoyl)anilino]propan-2-yl]carbamate
CID 139822193

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate (CID 141145245) is benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate is O=C(NC(Cc1ccccc1)C(=O)NCCCCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate?
The InChIKey is XNFPNAKQOSUGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c30-26(28-19-11-10-14-22-12-4-1-5-13-22)25(20-23-15-6-2-7-16-23)29-27(31)32-21-24-17-8-3-9-18-24/h1-9,12-13,15-18,25H,10-11,14,19-21H2,(H,28,30)(H,29,31).
What are the key properties of benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate?
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate has a molecular weight of 430.55 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate is sourced from PubChem (CID 141145245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).