tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-6-(4-phenylphenyl)hex-5-ynoate

C34H39N3O4 — CID 57052852

IUPACtert-butyl 3-[[3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-6-(4-phenylphenyl)hex-5-ynoate
SMILESCC(C)(C)OC(=O)CC(CC#Cc1ccc(-c2ccccc2)cc1)C(=O)NC(C(=O)Nc1ccccn1)C(C)(C)C
InChIInChI=1S/C34H39N3O4/c1-33(2,3)30(32(40)36-28-17-10-11-22-35-28)37-31(39)27(23-29(38)41-34(4,5)6)16-12-13-24-18-20-26(21-19-24)25-14-8-7-9-15-25/h7-11,14-15,17-22,27,30H,16,23H2,1-6H3,(H,37,39)(H,35,36,40)
InChIKeyIGMPTHAXWARNSR-UHFFFAOYSA-N
MW553.70 g/mol
LogP6.01
Rot. Bonds8

About tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-6-(4-phenylphenyl)hex-5-ynoate

tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-6-(4-phenylphenyl)hex-5-ynoate (PubChem CID 57052852) has the molecular formula C34H39N3O4 and a molecular weight of 553.70 g/mol. Its IUPAC name is tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-6-(4-phenylphenyl)hex-5-ynoate.

Molecular Properties

Compound Nametert-butyl 3-[[3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-6-(4-phenylphenyl)hex-5-ynoate
PubChem CID57052852
Molecular FormulaC34H39N3O4
Molecular Weight553.70 g/mol
Exact Mass553.29
IUPAC Nametert-butyl 3-[[3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-6-(4-phenylphenyl)hex-5-ynoate
SMILESCC(C)(C)OC(=O)CC(CC#Cc1ccc(-c2ccccc2)cc1)C(=O)NC(C(=O)Nc1ccccn1)C(C)(C)C
InChIInChI=1S/C34H39N3O4/c1-33(2,3)30(32(40)36-28-17-10-11-22-35-28)37-31(39)27(23-29(38)41-34(4,5)6)16-12-13-24-18-20-26(21-19-24)25-14-8-7-9-15-25/h7-11,14-15,17-22,27,30H,16,23H2,1-6H3,(H,37,39)(H,35,36,40)
InChIKeyIGMPTHAXWARNSR-UHFFFAOYSA-N
XLogP6.01
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-6-(4-phenylphenyl)hex-5-ynoate with MolForge

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Launch Full Analysis

Related Compounds

(2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-hydroxy-5-methylhexanoic acid
CID 70257923
(2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid
CID 158096887
(3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylhexanoic acid
CID 70082284
(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid
CID 159219949
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-phenylmethoxyheptanoate
CID 10322125
2,4-dihydroxy-3,3-dimethyl-N-pyridin-2-ylbutanamide
CID 119095301
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylpropyl]amino]butan-2-yl]carbamoyl]-6-phenylhexanoate
CID 11038657
tert-butyl 3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]carbamoyl]-6-phenylhexanoate
CID 100918820
tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate
CID 22950109
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenylphenyl)hexanoate
CID 59875787
tert-butyl (3R)-6-(3-chloro-4-phenylphenyl)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]hex-5-enoate
CID 57199630
3-amino-4-oxo-4-(pyridin-2-ylamino)butanoic acid
CID 64895452

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-6-(4-phenylphenyl)hex-5-ynoate?
The IUPAC name of tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-6-(4-phenylphenyl)hex-5-ynoate (CID 57052852) is tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-6-(4-phenylphenyl)hex-5-ynoate.
What is the SMILES notation for tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-6-(4-phenylphenyl)hex-5-ynoate?
The canonical SMILES for tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-6-(4-phenylphenyl)hex-5-ynoate is CC(C)(C)OC(=O)CC(CC#Cc1ccc(-c2ccccc2)cc1)C(=O)NC(C(=O)Nc1ccccn1)C(C)(C)C.
What is the InChIKey of tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-6-(4-phenylphenyl)hex-5-ynoate?
The InChIKey is IGMPTHAXWARNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O4/c1-33(2,3)30(32(40)36-28-17-10-11-22-35-28)37-31(39)27(23-29(38)41-34(4,5)6)16-12-13-24-18-20-26(21-19-24)25-14-8-7-9-15-25/h7-11,14-15,17-22,27,30H,16,23H2,1-6H3,(H,37,39)(H,35,36,40).
What are the key properties of tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-6-(4-phenylphenyl)hex-5-ynoate?
tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-6-(4-phenylphenyl)hex-5-ynoate has a molecular weight of 553.70 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-6-(4-phenylphenyl)hex-5-ynoate is sourced from PubChem (CID 57052852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).