1-acetyl-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonylpiperazine-2-carboxamide

C19H25N5O5S — CID 73135279

IUPAC1-acetyl-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonylpiperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(C)(=O)=O)CC1C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C19H25N5O5S/c1-12(25)24-8-7-23(30(2,28)29)11-17(24)19(27)22-16(18(20)26)9-13-10-21-15-6-4-3-5-14(13)15/h3-6,10,16-17,21H,7-9,11H2,1-2H3,(H2,20,26)(H,22,27)
InChIKeyLEFXAFJXSBLCAY-UHFFFAOYSA-N
MW435.51 g/mol
LogP-0.83
Rot. Bonds6

About 1-acetyl-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonylpiperazine-2-carboxamide

1-acetyl-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonylpiperazine-2-carboxamide (PubChem CID 73135279) has the molecular formula C19H25N5O5S and a molecular weight of 435.51 g/mol. Its IUPAC name is 1-acetyl-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonylpiperazine-2-carboxamide
PubChem CID73135279
Molecular FormulaC19H25N5O5S
Molecular Weight435.51 g/mol
Exact Mass435.16
IUPAC Name1-acetyl-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonylpiperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(C)(=O)=O)CC1C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C19H25N5O5S/c1-12(25)24-8-7-23(30(2,28)29)11-17(24)19(27)22-16(18(20)26)9-13-10-21-15-6-4-3-5-14(13)15/h3-6,10,16-17,21H,7-9,11H2,1-2H3,(H2,20,26)(H,22,27)
InChIKeyLEFXAFJXSBLCAY-UHFFFAOYSA-N
XLogP-0.83
TPSA145.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonyl-1-(thiophene-2-carbonyl)piperazine-2-carboxamide
CID 7165021
(2R)-1-acetyl-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-2-carboxamide
CID 25391109
(2R)-2-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-N,4-N-di(propan-2-yl)piperazine-1,2,4-tricarboxamide
CID 7165032
3-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(piperidine-4-carbonyl)-1-N-propan-2-ylpiperazine-1,3-dicarboxamide
CID 74451567
(2S,4S)-1-acetyl-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidine-2-carboxamide
CID 11882034
(2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2-methoxyacetyl)piperazine-2-carboxamide
CID 25391117
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
CID 135370373
2-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-N-cyclohexyl-4-[4-(dimethylamino)benzoyl]piperazine-1,2-dicarboxamide
CID 75112118
(2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(piperidin-1-ium-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide
CID 7165019
(2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-fluorobenzoyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide
CID 7165018
N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 129132728
(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-2-carboxamide
CID 11614232

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonylpiperazine-2-carboxamide?
The IUPAC name of 1-acetyl-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonylpiperazine-2-carboxamide (CID 73135279) is 1-acetyl-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonylpiperazine-2-carboxamide.
What is the SMILES notation for 1-acetyl-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonylpiperazine-2-carboxamide?
The canonical SMILES for 1-acetyl-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonylpiperazine-2-carboxamide is CC(=O)N1CCN(S(C)(=O)=O)CC1C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O.
What is the InChIKey of 1-acetyl-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonylpiperazine-2-carboxamide?
The InChIKey is LEFXAFJXSBLCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O5S/c1-12(25)24-8-7-23(30(2,28)29)11-17(24)19(27)22-16(18(20)26)9-13-10-21-15-6-4-3-5-14(13)15/h3-6,10,16-17,21H,7-9,11H2,1-2H3,(H2,20,26)(H,22,27).
What are the key properties of 1-acetyl-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonylpiperazine-2-carboxamide?
1-acetyl-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonylpiperazine-2-carboxamide has a molecular weight of 435.51 g/mol, XLogP of -0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 73135279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).