tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-pyrrol-1-ylphenyl]carbamate

C30H30N4O4 — CID 86589489

IUPACtert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-pyrrol-1-ylphenyl]carbamate
SMILESCc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(-n4cccc4)ccc3NC(=O)OC(C)(C)C)c2)ccn1
InChIInChI=1S/C30H30N4O4/c1-20-16-22(12-13-31-20)21-8-7-9-23(17-21)27(35)19-28(36)32-26-18-24(34-14-5-6-15-34)10-11-25(26)33-29(37)38-30(2,3)4/h5-18H,19H2,1-4H3,(H,32,36)(H,33,37)
InChIKeyQSGQLXPYAUJXBX-UHFFFAOYSA-N
MW510.59 g/mol
LogP6.41
Rot. Bonds7

About tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-pyrrol-1-ylphenyl]carbamate

tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-pyrrol-1-ylphenyl]carbamate (PubChem CID 86589489) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-pyrrol-1-ylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-pyrrol-1-ylphenyl]carbamate
PubChem CID86589489
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
IUPAC Nametert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-pyrrol-1-ylphenyl]carbamate
SMILESCc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(-n4cccc4)ccc3NC(=O)OC(C)(C)C)c2)ccn1
InChIInChI=1S/C30H30N4O4/c1-20-16-22(12-13-31-20)21-8-7-9-23(17-21)27(35)19-28(36)32-26-18-24(34-14-5-6-15-34)10-11-25(26)33-29(37)38-30(2,3)4/h5-18H,19H2,1-4H3,(H,32,36)(H,33,37)
InChIKeyQSGQLXPYAUJXBX-UHFFFAOYSA-N
XLogP6.41
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethoxy)phenyl]carbamate
CID 86589352
tert-butyl N-[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589449
tert-butyl N-[4-fluoro-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamate
CID 86589224
tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)-4-(trifluoromethyl)phenyl]carbamate
CID 86589425
tert-butyl N-[5-methyl-2-[[3-oxo-3-(3-pyridin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589339
tert-butyl N-[2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]carbamate
CID 86589507
tert-butyl N-[4-(4-fluorophenyl)-2-[[3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate
CID 86588072
tert-butyl N-[4-chloro-2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(2-methylpropyl)amino]phenyl]carbamate
CID 86589506
[5-chloro-4-methyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 22317607
tert-butyl N-[2-[[3-[3-(2-ethyl-6-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate
CID 86589413
tert-butyl N-[4-chloro-5-methyl-2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]phenyl]carbamate
CID 86589345
tert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-yl-4-pyridinyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589463

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-pyrrol-1-ylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-pyrrol-1-ylphenyl]carbamate (CID 86589489) is tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-pyrrol-1-ylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-pyrrol-1-ylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-pyrrol-1-ylphenyl]carbamate is Cc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(-n4cccc4)ccc3NC(=O)OC(C)(C)C)c2)ccn1.
What is the InChIKey of tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-pyrrol-1-ylphenyl]carbamate?
The InChIKey is QSGQLXPYAUJXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-20-16-22(12-13-31-20)21-8-7-9-23(17-21)27(35)19-28(36)32-26-18-24(34-14-5-6-15-34)10-11-25(26)33-29(37)38-30(2,3)4/h5-18H,19H2,1-4H3,(H,32,36)(H,33,37).
What are the key properties of tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-pyrrol-1-ylphenyl]carbamate?
tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-pyrrol-1-ylphenyl]carbamate has a molecular weight of 510.59 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-pyrrol-1-ylphenyl]carbamate is sourced from PubChem (CID 86589489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).