5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopentanamide

C25H32N4O3 — CID 123924196

IUPAC5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopentanamide
SMILESNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCC(=O)N1CCCC2CCCC=C21
InChIInChI=1S/C25H32N4O3/c26-25(32)21(15-18-16-27-20-10-3-2-9-19(18)20)28-23(30)12-5-13-24(31)29-14-6-8-17-7-1-4-11-22(17)29/h2-3,9-11,16-17,21,27H,1,4-8,12-15H2,(H2,26,32)(H,28,30)/t17?,21-/m0/s1
InChIKeyMCBIGHCLTGZRBJ-LFABVHOISA-N
MW436.56 g/mol
LogP3.16
Rot. Bonds8

About 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopentanamide

5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopentanamide (PubChem CID 123924196) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopentanamide.

Molecular Properties

Compound Name5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopentanamide
PubChem CID123924196
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopentanamide
SMILESNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCC(=O)N1CCCC2CCCC=C21
InChIInChI=1S/C25H32N4O3/c26-25(32)21(15-18-16-27-20-10-3-2-9-19(18)20)28-23(30)12-5-13-24(31)29-14-6-8-17-7-1-4-11-22(17)29/h2-3,9-11,16-17,21,27H,1,4-8,12-15H2,(H2,26,32)(H,28,30)/t17?,21-/m0/s1
InChIKeyMCBIGHCLTGZRBJ-LFABVHOISA-N
XLogP3.16
TPSA108.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopentanamide with MolForge

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Related Compounds

5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 166842954
N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 129132728
(2S)-2-(cyclopentylamino)-3-(1H-indol-3-yl)propanamide
CID 91153843
5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-cyclooctyl-5-oxopentanamide
CID 123268617
N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide
CID 135165358
2-[4-[2-[[2-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 175947481
methyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 86873968
2-[4-(cyclopropanecarbonylamino)butanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 119201623
N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]tetradecanamide
CID 90681152
(2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66755691
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopentanamide?
The IUPAC name of 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopentanamide (CID 123924196) is 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopentanamide.
What is the SMILES notation for 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopentanamide?
The canonical SMILES for 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopentanamide is NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCC(=O)N1CCCC2CCCC=C21.
What is the InChIKey of 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopentanamide?
The InChIKey is MCBIGHCLTGZRBJ-LFABVHOISA-N. The full InChI is InChI=1S/C25H32N4O3/c26-25(32)21(15-18-16-27-20-10-3-2-9-19(18)20)28-23(30)12-5-13-24(31)29-14-6-8-17-7-1-4-11-22(17)29/h2-3,9-11,16-17,21,27H,1,4-8,12-15H2,(H2,26,32)(H,28,30)/t17?,21-/m0/s1.
What are the key properties of 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopentanamide?
5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopentanamide has a molecular weight of 436.56 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopentanamide is sourced from PubChem (CID 123924196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).