tert-butyl 3-amino-2-formyl-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butanoate

C26H36N2O4 — CID 174479775

IUPACtert-butyl 3-amino-2-formyl-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butanoate
SMILESCn1c(CC(N)C(C)(C=O)C(=O)OC(C)(C)C)ccc1C(=O)CCCCc1ccccc1
InChIInChI=1S/C26H36N2O4/c1-25(2,3)32-24(31)26(4,18-29)23(27)17-20-15-16-21(28(20)5)22(30)14-10-9-13-19-11-7-6-8-12-19/h6-8,11-12,15-16,18,23H,9-10,13-14,17,27H2,1-5H3
InChIKeySZCLKDRRUWBTPA-UHFFFAOYSA-N
MW440.58 g/mol
LogP4.04
Rot. Bonds11

About tert-butyl 3-amino-2-formyl-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butanoate

tert-butyl 3-amino-2-formyl-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butanoate (PubChem CID 174479775) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is tert-butyl 3-amino-2-formyl-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 3-amino-2-formyl-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butanoate
PubChem CID174479775
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Nametert-butyl 3-amino-2-formyl-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butanoate
SMILESCn1c(CC(N)C(C)(C=O)C(=O)OC(C)(C)C)ccc1C(=O)CCCCc1ccccc1
InChIInChI=1S/C26H36N2O4/c1-25(2,3)32-24(31)26(4,18-29)23(27)17-20-15-16-21(28(20)5)22(30)14-10-9-13-19-11-7-6-8-12-19/h6-8,11-12,15-16,18,23H,9-10,13-14,17,27H2,1-5H3
InChIKeySZCLKDRRUWBTPA-UHFFFAOYSA-N
XLogP4.04
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
CID 11359833
tert-butyl N-[(2R)-1-bis(prop-2-enoxy)phosphoryloxy-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butan-2-yl]carbamate
CID 66672919
1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-(3-methylphenyl)pentan-1-one
CID 11993068
tert-butyl 2-hydroxy-3-oxo-7-phenylheptanoate
CID 91177366
tert-butyl 3-phenylpropyl carbonate
CID 24789021
tert-butyl 2-amino-2-(4-phenylbutylamino)acetate
CID 67596863
tert-butyl 2-methyl-3-oxo-6-phenylhexanoate
CID 139977690
1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
CID 11211108
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
tert-butyl carbamate;2-phenylethyl carbamate
CID 142108258
1-[5-[(2R)-2-amino-4-hydroxy-2-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one
CID 146159861
butylbenzene;butyl 2-formyl-2-hydroxy-3-oxopropanoate
CID 174533756

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-2-formyl-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butanoate?
The IUPAC name of tert-butyl 3-amino-2-formyl-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butanoate (CID 174479775) is tert-butyl 3-amino-2-formyl-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butanoate.
What is the SMILES notation for tert-butyl 3-amino-2-formyl-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butanoate?
The canonical SMILES for tert-butyl 3-amino-2-formyl-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butanoate is Cn1c(CC(N)C(C)(C=O)C(=O)OC(C)(C)C)ccc1C(=O)CCCCc1ccccc1.
What is the InChIKey of tert-butyl 3-amino-2-formyl-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butanoate?
The InChIKey is SZCLKDRRUWBTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-25(2,3)32-24(31)26(4,18-29)23(27)17-20-15-16-21(28(20)5)22(30)14-10-9-13-19-11-7-6-8-12-19/h6-8,11-12,15-16,18,23H,9-10,13-14,17,27H2,1-5H3.
What are the key properties of tert-butyl 3-amino-2-formyl-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butanoate?
tert-butyl 3-amino-2-formyl-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butanoate has a molecular weight of 440.58 g/mol, XLogP of 4.04, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-2-formyl-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butanoate is sourced from PubChem (CID 174479775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).