tert-butyl (3S)-3-[[4-(2-amino-2-oxoethyl)-1-(4-methanimidoylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate

C24H31N5O4 — CID 58271035

IUPACtert-butyl (3S)-3-[[4-(2-amino-2-oxoethyl)-1-(4-methanimidoylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
SMILES[H]/N=C/c1ccc(-n2cc(CC(N)=O)c(C(=O)N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)c2)cc1
InChIInChI=1S/C24H31N5O4/c1-24(2,3)33-23(32)28-10-4-5-18(14-28)27-22(31)20-15-29(13-17(20)11-21(26)30)19-8-6-16(12-25)7-9-19/h6-9,12-13,15,18,25H,4-5,10-11,14H2,1-3H3,(H2,26,30)(H,27,31)/b25-12+/t18-/m0/s1
InChIKeyAGTBUZWFCGTHBG-SAMQYFKISA-N
MW453.54 g/mol
LogP2.63
Rot. Bonds6

About tert-butyl (3S)-3-[[4-(2-amino-2-oxoethyl)-1-(4-methanimidoylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-(2-amino-2-oxoethyl)-1-(4-methanimidoylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 58271035) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-(2-amino-2-oxoethyl)-1-(4-methanimidoylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-(2-amino-2-oxoethyl)-1-(4-methanimidoylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID58271035
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Nametert-butyl (3S)-3-[[4-(2-amino-2-oxoethyl)-1-(4-methanimidoylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
SMILES[H]/N=C/c1ccc(-n2cc(CC(N)=O)c(C(=O)N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)c2)cc1
InChIInChI=1S/C24H31N5O4/c1-24(2,3)33-23(32)28-10-4-5-18(14-28)27-22(31)20-15-29(13-17(20)11-21(26)30)19-8-6-16(12-25)7-9-19/h6-9,12-13,15,18,25H,4-5,10-11,14H2,1-3H3,(H2,26,30)(H,27,31)/b25-12+/t18-/m0/s1
InChIKeyAGTBUZWFCGTHBG-SAMQYFKISA-N
XLogP2.63
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-[[4-(2-amino-2-oxoethyl)-1-(4-methanimidoylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

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CID 58271057
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CID 58271028
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CID 146123662
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tert-butyl 3-(1-benzofuran-4-carbonylamino)piperidine-1-carboxylate
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tert-butyl (3S)-3-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate
CID 96549415
tert-butyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-(2-amino-2-oxoethyl)-1-(4-methanimidoylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-(2-amino-2-oxoethyl)-1-(4-methanimidoylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate (CID 58271035) is tert-butyl (3S)-3-[[4-(2-amino-2-oxoethyl)-1-(4-methanimidoylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-(2-amino-2-oxoethyl)-1-(4-methanimidoylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-(2-amino-2-oxoethyl)-1-(4-methanimidoylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate is [H]/N=C/c1ccc(-n2cc(CC(N)=O)c(C(=O)N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)c2)cc1.
What is the InChIKey of tert-butyl (3S)-3-[[4-(2-amino-2-oxoethyl)-1-(4-methanimidoylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is AGTBUZWFCGTHBG-SAMQYFKISA-N. The full InChI is InChI=1S/C24H31N5O4/c1-24(2,3)33-23(32)28-10-4-5-18(14-28)27-22(31)20-15-29(13-17(20)11-21(26)30)19-8-6-16(12-25)7-9-19/h6-9,12-13,15,18,25H,4-5,10-11,14H2,1-3H3,(H2,26,30)(H,27,31)/b25-12+/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-(2-amino-2-oxoethyl)-1-(4-methanimidoylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-(2-amino-2-oxoethyl)-1-(4-methanimidoylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-(2-amino-2-oxoethyl)-1-(4-methanimidoylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 58271035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).