tert-butyl N-[(2S)-3-phenyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoylamino]propyl]carbamate

C24H28N4O3 — CID 69082890

IUPACtert-butyl N-[(2S)-3-phenyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](Cc1ccccc1)NC(=O)C=Cc1c[nH]c2ncccc12
InChIInChI=1S/C24H28N4O3/c1-24(2,3)31-23(30)27-16-19(14-17-8-5-4-6-9-17)28-21(29)12-11-18-15-26-22-20(18)10-7-13-25-22/h4-13,15,19H,14,16H2,1-3H3,(H,25,26)(H,27,30)(H,28,29)/t19-/m0/s1
InChIKeyCDMCQMUCSIIBJA-IBGZPJMESA-N
MW420.51 g/mol
LogP3.83
Rot. Bonds7

About tert-butyl N-[(2S)-3-phenyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoylamino]propyl]carbamate

tert-butyl N-[(2S)-3-phenyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoylamino]propyl]carbamate (PubChem CID 69082890) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-phenyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-phenyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoylamino]propyl]carbamate
PubChem CID69082890
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Nametert-butyl N-[(2S)-3-phenyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](Cc1ccccc1)NC(=O)C=Cc1c[nH]c2ncccc12
InChIInChI=1S/C24H28N4O3/c1-24(2,3)31-23(30)27-16-19(14-17-8-5-4-6-9-17)28-21(29)12-11-18-15-26-22-20(18)10-7-13-25-22/h4-13,15,19H,14,16H2,1-3H3,(H,25,26)(H,27,30)(H,28,29)/t19-/m0/s1
InChIKeyCDMCQMUCSIIBJA-IBGZPJMESA-N
XLogP3.83
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-amino-3-(4-phenylphenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69014504
(E)-N-[(2S)-1-amino-3-(4-chlorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride
CID 42635925
(E)-N-[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 42635841
tert-butyl N-[2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl]carbamate
CID 170832279
(E)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 42636362
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CID 91035630
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
tert-butyl N-[(2R)-1-phenyl-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propan-2-yl]carbamate
CID 151101913
tert-butyl N-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]propyl]carbamate
CID 107862352
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
tert-butyl N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-phenyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-phenyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoylamino]propyl]carbamate (CID 69082890) is tert-butyl N-[(2S)-3-phenyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-phenyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-phenyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoylamino]propyl]carbamate is CC(C)(C)OC(=O)NC[C@H](Cc1ccccc1)NC(=O)C=Cc1c[nH]c2ncccc12.
What is the InChIKey of tert-butyl N-[(2S)-3-phenyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoylamino]propyl]carbamate?
The InChIKey is CDMCQMUCSIIBJA-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28N4O3/c1-24(2,3)31-23(30)27-16-19(14-17-8-5-4-6-9-17)28-21(29)12-11-18-15-26-22-20(18)10-7-13-25-22/h4-13,15,19H,14,16H2,1-3H3,(H,25,26)(H,27,30)(H,28,29)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-phenyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoylamino]propyl]carbamate?
tert-butyl N-[(2S)-3-phenyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoylamino]propyl]carbamate has a molecular weight of 420.51 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-phenyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoylamino]propyl]carbamate is sourced from PubChem (CID 69082890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).