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

C26H37N7O4 — CID 74451567

IUPAC3-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(piperidine-4-carbonyl)-1-N-propan-2-ylpiperazine-1,3-dicarboxamide
SMILESCC(C)NC(=O)N1CCN(C(=O)C2CCNCC2)C(C(=O)NC(Cc2c[nH]c3ccccc23)C(N)=O)C1
InChIInChI=1S/C26H37N7O4/c1-16(2)30-26(37)32-11-12-33(25(36)17-7-9-28-10-8-17)22(15-32)24(35)31-21(23(27)34)13-18-14-29-20-6-4-3-5-19(18)20/h3-6,14,16-17,21-22,28-29H,7-13,15H2,1-2H3,(H2,27,34)(H,30,37)(H,31,35)
InChIKeyLVWCQLXNYWCPKW-UHFFFAOYSA-N
MW511.63 g/mol
LogP0.31
Rot. Bonds7

About 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

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 (PubChem CID 74451567) has the molecular formula C26H37N7O4 and a molecular weight of 511.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(piperidine-4-carbonyl)-1-N-propan-2-ylpiperazine-1,3-dicarboxamide
PubChem CID74451567
Molecular FormulaC26H37N7O4
Molecular Weight511.63 g/mol
Exact Mass511.29
IUPAC Name3-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(piperidine-4-carbonyl)-1-N-propan-2-ylpiperazine-1,3-dicarboxamide
SMILESCC(C)NC(=O)N1CCN(C(=O)C2CCNCC2)C(C(=O)NC(Cc2c[nH]c3ccccc23)C(N)=O)C1
InChIInChI=1S/C26H37N7O4/c1-16(2)30-26(37)32-11-12-33(25(36)17-7-9-28-10-8-17)22(15-32)24(35)31-21(23(27)34)13-18-14-29-20-6-4-3-5-19(18)20/h3-6,14,16-17,21-22,28-29H,7-13,15H2,1-2H3,(H2,27,34)(H,30,37)(H,31,35)
InChIKeyLVWCQLXNYWCPKW-UHFFFAOYSA-N
XLogP0.31
TPSA152.66 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 50.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 45361718
(2R)-1-acetyl-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-2-carboxamide
CID 25391109
(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
1-acetyl-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonylpiperazine-2-carboxamide
CID 73135279
methyl (2R)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 7127856
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
3-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-N-phenyl-4-(piperidine-4-carbonyl)piperazine-1,3-dicarboxamide
CID 78455417
(2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2-methoxyacetyl)piperazine-2-carboxamide
CID 25391117
(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
(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
N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 129132728

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)NC(=O)N1CCN(C(=O)C2CCNCC2)C(C(=O)NC(Cc2c[nH]c3ccccc23)C(N)=O)C1.
What is the InChIKey of 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?
The InChIKey is LVWCQLXNYWCPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O4/c1-16(2)30-26(37)32-11-12-33(25(36)17-7-9-28-10-8-17)22(15-32)24(35)31-21(23(27)34)13-18-14-29-20-6-4-3-5-19(18)20/h3-6,14,16-17,21-22,28-29H,7-13,15H2,1-2H3,(H2,27,34)(H,30,37)(H,31,35).
What are the key properties of 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?
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 has a molecular weight of 511.63 g/mol, XLogP of 0.31, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 74451567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).