(2S)-4-[(2S)-2-(1-adamantylcarbamoylamino)-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide

C31H44N6O3 — CID 98296738

IUPAC(2S)-4-[(2S)-2-(1-adamantylcarbamoylamino)-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)NC23CC4CC(CC(C4)C2)C3)C[C@@H]1C
InChIInChI=1S/C31H44N6O3/c1-19(2)33-30(40)37-9-8-36(18-20(37)3)28(38)27(13-24-17-32-26-7-5-4-6-25(24)26)34-29(39)35-31-14-21-10-22(15-31)12-23(11-21)16-31/h4-7,17,19-23,27,32H,8-16,18H2,1-3H3,(H,33,40)(H2,34,35,39)/t20-,21?,22?,23?,27-,31?/m0/s1
InChIKeyMJZFZPIFUIAIQI-AXAHZPGHSA-N
MW548.73 g/mol
LogP4.00
Rot. Bonds6

About (2S)-4-[(2S)-2-(1-adamantylcarbamoylamino)-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide

(2S)-4-[(2S)-2-(1-adamantylcarbamoylamino)-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 98296738) has the molecular formula C31H44N6O3 and a molecular weight of 548.73 g/mol. Its IUPAC name is (2S)-4-[(2S)-2-(1-adamantylcarbamoylamino)-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-[(2S)-2-(1-adamantylcarbamoylamino)-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID98296738
Molecular FormulaC31H44N6O3
Molecular Weight548.73 g/mol
Exact Mass548.35
IUPAC Name(2S)-4-[(2S)-2-(1-adamantylcarbamoylamino)-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)NC23CC4CC(CC(C4)C2)C3)C[C@@H]1C
InChIInChI=1S/C31H44N6O3/c1-19(2)33-30(40)37-9-8-36(18-20(37)3)28(38)27(13-24-17-32-26-7-5-4-6-25(24)26)34-29(39)35-31-14-21-10-22(15-31)12-23(11-21)16-31/h4-7,17,19-23,27,32H,8-16,18H2,1-3H3,(H,33,40)(H2,34,35,39)/t20-,21?,22?,23?,27-,31?/m0/s1
InChIKeyMJZFZPIFUIAIQI-AXAHZPGHSA-N
XLogP4.00
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.73
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 42657171
N-butyl-4-[3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]propanoyl]-2-methylpiperazine-1-carboxamide
CID 42708893
(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
N-benzyl-4-[2-[(4-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]-2-methylpiperazine-1-carboxamide
CID 42708602
N-[3-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647922
N-[1-(azepan-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647817
N-[3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylpropanamide
CID 42698643
2-methyl-4-[3-phenyl-2-(phenylcarbamoylamino)propanoyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42707531
N-[(2R)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
CID 38393886
N-[3-(1H-indol-3-yl)-1-[(7R)-7-methyl-6-azaspiro[3.4]octan-6-yl]-1-oxopropan-2-yl]acetamide
CID 167918708
[1-(2,6-dimethylmorpholin-4-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea
CID 17433076
N-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 39878210

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2S)-2-(1-adamantylcarbamoylamino)-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of (2S)-4-[(2S)-2-(1-adamantylcarbamoylamino)-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide (CID 98296738) is (2S)-4-[(2S)-2-(1-adamantylcarbamoylamino)-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-4-[(2S)-2-(1-adamantylcarbamoylamino)-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-4-[(2S)-2-(1-adamantylcarbamoylamino)-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide is CC(C)NC(=O)N1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)NC23CC4CC(CC(C4)C2)C3)C[C@@H]1C.
What is the InChIKey of (2S)-4-[(2S)-2-(1-adamantylcarbamoylamino)-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is MJZFZPIFUIAIQI-AXAHZPGHSA-N. The full InChI is InChI=1S/C31H44N6O3/c1-19(2)33-30(40)37-9-8-36(18-20(37)3)28(38)27(13-24-17-32-26-7-5-4-6-25(24)26)34-29(39)35-31-14-21-10-22(15-31)12-23(11-21)16-31/h4-7,17,19-23,27,32H,8-16,18H2,1-3H3,(H,33,40)(H2,34,35,39)/t20-,21?,22?,23?,27-,31?/m0/s1.
What are the key properties of (2S)-4-[(2S)-2-(1-adamantylcarbamoylamino)-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide?
(2S)-4-[(2S)-2-(1-adamantylcarbamoylamino)-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 548.73 g/mol, XLogP of 4.00, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2S)-2-(1-adamantylcarbamoylamino)-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 98296738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).