tert-butyl N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C22H27N5O3 — CID 42961974

IUPACtert-butyl N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NCCNc1ncccc1C#N
InChIInChI=1S/C22H27N5O3/c1-22(2,3)30-21(29)27-18(14-16-8-5-4-6-9-16)20(28)26-13-12-25-19-17(15-23)10-7-11-24-19/h4-11,18H,12-14H2,1-3H3,(H,24,25)(H,26,28)(H,27,29)
InChIKeyRYLLQOZXCVCZEM-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.62
Rot. Bonds8

About tert-butyl N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 42961974) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID42961974
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Nametert-butyl N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NCCNc1ncccc1C#N
InChIInChI=1S/C22H27N5O3/c1-22(2,3)30-21(29)27-18(14-16-8-5-4-6-9-16)20(28)26-13-12-25-19-17(15-23)10-7-11-24-19/h4-11,18H,12-14H2,1-3H3,(H,24,25)(H,26,28)(H,27,29)
InChIKeyRYLLQOZXCVCZEM-UHFFFAOYSA-N
XLogP2.62
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
CID 110677846
tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 11494632
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hex-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102207573
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 7014898
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate
CID 51108543
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 42961974) is tert-butyl N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NCCNc1ncccc1C#N.
What is the InChIKey of tert-butyl N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is RYLLQOZXCVCZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-22(2,3)30-21(29)27-18(14-16-8-5-4-6-9-16)20(28)26-13-12-25-19-17(15-23)10-7-11-24-19/h4-11,18H,12-14H2,1-3H3,(H,24,25)(H,26,28)(H,27,29).
What are the key properties of tert-butyl N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 409.49 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 42961974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).