(2S)-2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[2-(4,5-dimethyl-1H-pyrrol-3-yl)ethyl]propanamide;buta-1,3-diene

C25H41N5O3 — CID 143082801

IUPAC(2S)-2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[2-(4,5-dimethyl-1H-pyrrol-3-yl)ethyl]propanamide;buta-1,3-diene
SMILESC=CC=C.CCC[C@@H]1CC[C@H](NC(=O)CN)C(=O)N1[C@@H](C)C(=O)NCCc1c[nH]c(C)c1C
InChIInChI=1S/C21H35N5O3.C4H6/c1-5-6-17-7-8-18(25-19(27)11-22)21(29)26(17)15(4)20(28)23-10-9-16-12-24-14(3)13(16)2;1-3-4-2/h12,15,17-18,24H,5-11,22H2,1-4H3,(H,23,28)(H,25,27);3-4H,1-2H2/t15-,17+,18-;/m0./s1
InChIKeyVBXQCTOYXXZNNY-KLWZODLKSA-N
MW459.64 g/mol
LogP2.27
Rot. Bonds10

About (2S)-2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[2-(4,5-dimethyl-1H-pyrrol-3-yl)ethyl]propanamide;buta-1,3-diene

(2S)-2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[2-(4,5-dimethyl-1H-pyrrol-3-yl)ethyl]propanamide;buta-1,3-diene (PubChem CID 143082801) has the molecular formula C25H41N5O3 and a molecular weight of 459.64 g/mol. Its IUPAC name is (2S)-2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[2-(4,5-dimethyl-1H-pyrrol-3-yl)ethyl]propanamide;buta-1,3-diene.

Molecular Properties

Compound Name(2S)-2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[2-(4,5-dimethyl-1H-pyrrol-3-yl)ethyl]propanamide;buta-1,3-diene
PubChem CID143082801
Molecular FormulaC25H41N5O3
Molecular Weight459.64 g/mol
Exact Mass459.32
IUPAC Name(2S)-2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[2-(4,5-dimethyl-1H-pyrrol-3-yl)ethyl]propanamide;buta-1,3-diene
SMILESC=CC=C.CCC[C@@H]1CC[C@H](NC(=O)CN)C(=O)N1[C@@H](C)C(=O)NCCc1c[nH]c(C)c1C
InChIInChI=1S/C21H35N5O3.C4H6/c1-5-6-17-7-8-18(25-19(27)11-22)21(29)26(17)15(4)20(28)23-10-9-16-12-24-14(3)13(16)2;1-3-4-2/h12,15,17-18,24H,5-11,22H2,1-4H3,(H,23,28)(H,25,27);3-4H,1-2H2/t15-,17+,18-;/m0./s1
InChIKeyVBXQCTOYXXZNNY-KLWZODLKSA-N
XLogP2.27
TPSA120.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[2-(4,5-dimethyl-1H-pyrrol-3-yl)ethyl]propanamide;buta-1,3-diene with MolForge

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Launch Full Analysis

Related Compounds

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N,N-diethyl-1-[1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 60603404
2-(4-hydroxypiperidin-1-yl)-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide
CID 167780744
(2S)-N-[2-(1H-indol-3-yl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 40649871
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847542
ethyl 4-[2-(2-fluorophenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 39709187
ethyl 4-[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperazine-1-carboxylate
CID 9431113
ethyl 4-[2-(2-methylphenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 38151040
N-[2-(1H-indol-3-yl)ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 17465860
(2S,5R)-5-(aminomethyl)-N-[2-(7-ethyl-1H-indol-3-yl)ethyl]oxolane-2-carboxamide
CID 120792678
N-[2-(7-ethyl-1H-indol-3-yl)ethyl]-4-(methylamino)butanamide
CID 119779419
2-amino-N-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]acetamide
CID 119324605

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[2-(4,5-dimethyl-1H-pyrrol-3-yl)ethyl]propanamide;buta-1,3-diene?
The IUPAC name of (2S)-2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[2-(4,5-dimethyl-1H-pyrrol-3-yl)ethyl]propanamide;buta-1,3-diene (CID 143082801) is (2S)-2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[2-(4,5-dimethyl-1H-pyrrol-3-yl)ethyl]propanamide;buta-1,3-diene.
What is the SMILES notation for (2S)-2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[2-(4,5-dimethyl-1H-pyrrol-3-yl)ethyl]propanamide;buta-1,3-diene?
The canonical SMILES for (2S)-2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[2-(4,5-dimethyl-1H-pyrrol-3-yl)ethyl]propanamide;buta-1,3-diene is C=CC=C.CCC[C@@H]1CC[C@H](NC(=O)CN)C(=O)N1[C@@H](C)C(=O)NCCc1c[nH]c(C)c1C.
What is the InChIKey of (2S)-2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[2-(4,5-dimethyl-1H-pyrrol-3-yl)ethyl]propanamide;buta-1,3-diene?
The InChIKey is VBXQCTOYXXZNNY-KLWZODLKSA-N. The full InChI is InChI=1S/C21H35N5O3.C4H6/c1-5-6-17-7-8-18(25-19(27)11-22)21(29)26(17)15(4)20(28)23-10-9-16-12-24-14(3)13(16)2;1-3-4-2/h12,15,17-18,24H,5-11,22H2,1-4H3,(H,23,28)(H,25,27);3-4H,1-2H2/t15-,17+,18-;/m0./s1.
What are the key properties of (2S)-2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[2-(4,5-dimethyl-1H-pyrrol-3-yl)ethyl]propanamide;buta-1,3-diene?
(2S)-2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[2-(4,5-dimethyl-1H-pyrrol-3-yl)ethyl]propanamide;buta-1,3-diene has a molecular weight of 459.64 g/mol, XLogP of 2.27, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[2-(4,5-dimethyl-1H-pyrrol-3-yl)ethyl]propanamide;buta-1,3-diene is sourced from PubChem (CID 143082801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).