methyl (2S)-2-acetamido-4-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate

C25H32N4O5 — CID 74229279

IUPACmethyl (2S)-2-acetamido-4-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate
SMILESCOC(=O)[C@H](CC(=O)N1CCC2(CCN(C(=O)c3cc4ccccc4n3C)CC2)C1)NC(C)=O
InChIInChI=1S/C25H32N4O5/c1-17(30)26-19(24(33)34-3)15-22(31)29-13-10-25(16-29)8-11-28(12-9-25)23(32)21-14-18-6-4-5-7-20(18)27(21)2/h4-7,14,19H,8-13,15-16H2,1-3H3,(H,26,30)/t19-/m0/s1
InChIKeyIAGFLBUNBMXVJT-IBGZPJMESA-N
MW468.55 g/mol
LogP1.70
Rot. Bonds5

About methyl (2S)-2-acetamido-4-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate

methyl (2S)-2-acetamido-4-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate (PubChem CID 74229279) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-4-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-4-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate
PubChem CID74229279
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Namemethyl (2S)-2-acetamido-4-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate
SMILESCOC(=O)[C@H](CC(=O)N1CCC2(CCN(C(=O)c3cc4ccccc4n3C)CC2)C1)NC(C)=O
InChIInChI=1S/C25H32N4O5/c1-17(30)26-19(24(33)34-3)15-22(31)29-13-10-25(16-29)8-11-28(12-9-25)23(32)21-14-18-6-4-5-7-20(18)27(21)2/h4-7,14,19H,8-13,15-16H2,1-3H3,(H,26,30)/t19-/m0/s1
InChIKeyIAGFLBUNBMXVJT-IBGZPJMESA-N
XLogP1.70
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-4-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate?
The IUPAC name of methyl (2S)-2-acetamido-4-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate (CID 74229279) is methyl (2S)-2-acetamido-4-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-4-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate?
The canonical SMILES for methyl (2S)-2-acetamido-4-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate is COC(=O)[C@H](CC(=O)N1CCC2(CCN(C(=O)c3cc4ccccc4n3C)CC2)C1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-4-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate?
The InChIKey is IAGFLBUNBMXVJT-IBGZPJMESA-N. The full InChI is InChI=1S/C25H32N4O5/c1-17(30)26-19(24(33)34-3)15-22(31)29-13-10-25(16-29)8-11-28(12-9-25)23(32)21-14-18-6-4-5-7-20(18)27(21)2/h4-7,14,19H,8-13,15-16H2,1-3H3,(H,26,30)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-4-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate?
methyl (2S)-2-acetamido-4-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate has a molecular weight of 468.55 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-4-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate is sourced from PubChem (CID 74229279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).