[(2R)-2-methylbutyl] (2R)-2-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]-5-oxopentanoate;hydrochloride

C26H40ClN3O5 — CID 140663136

IUPAC[(2R)-2-methylbutyl] (2R)-2-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]-5-oxopentanoate;hydrochloride
SMILESCC[C@@H](C)COC(=O)[C@H](N)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCCC(C)C.Cl
InChIInChI=1S/C26H39N3O5.ClH/c1-5-18(4)16-34-25(31)21(27)10-11-24(30)29-23(26(32)33-13-12-17(2)3)14-19-15-28-22-9-7-6-8-20(19)22;/h6-9,15,17-18,21,23,28H,5,10-14,16,27H2,1-4H3,(H,29,30);1H/t18-,21-,23+;/m1./s1
InChIKeyWUMQHPJIYPYXHH-LQGVOSBWSA-N
MW510.08 g/mol
LogP3.90
Rot. Bonds14

About [(2R)-2-methylbutyl] (2R)-2-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]-5-oxopentanoate;hydrochloride

[(2R)-2-methylbutyl] (2R)-2-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]-5-oxopentanoate;hydrochloride (PubChem CID 140663136) has the molecular formula C26H40ClN3O5 and a molecular weight of 510.08 g/mol. Its IUPAC name is [(2R)-2-methylbutyl] (2R)-2-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]-5-oxopentanoate;hydrochloride.

Molecular Properties

Compound Name[(2R)-2-methylbutyl] (2R)-2-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]-5-oxopentanoate;hydrochloride
PubChem CID140663136
Molecular FormulaC26H40ClN3O5
Molecular Weight510.08 g/mol
Exact Mass509.27
IUPAC Name[(2R)-2-methylbutyl] (2R)-2-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]-5-oxopentanoate;hydrochloride
SMILESCC[C@@H](C)COC(=O)[C@H](N)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCCC(C)C.Cl
InChIInChI=1S/C26H39N3O5.ClH/c1-5-18(4)16-34-25(31)21(27)10-11-24(30)29-23(26(32)33-13-12-17(2)3)14-19-15-28-22-9-7-6-8-20(19)22;/h6-9,15,17-18,21,23,28H,5,10-14,16,27H2,1-4H3,(H,29,30);1H/t18-,21-,23+;/m1./s1
InChIKeyWUMQHPJIYPYXHH-LQGVOSBWSA-N
XLogP3.90
TPSA123.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.08
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2R)-2-methylbutyl] (2R)-2-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]-5-oxopentanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate
CID 22597671
propan-2-yl (2S)-3-(1H-indol-3-yl)-2-(4-methylpentanoylamino)propanoate
CID 139679268
N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 129132728
(2S)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 3038501
2-[[(4R)-4-amino-5-(3-methylbutan-2-yloxy)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66550536
lithium (2R)-2-amino-5-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 25010567
(2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66755691
2-[[(4R)-4-amino-5-(2-morpholin-4-ylethoxy)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66550735
4-methylpentyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 104911579
butyl 3-(1H-indol-3-yl)-2-(3,5,5-trimethylhexanoylamino)propanoate
CID 5244631
3,3,3-trifluoropropyl (2R)-2-[[(4R)-4-amino-5-hydroxy-5-(3,3,3-trifluoropropoxy)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 88991938
disodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate)
CID 153409049

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methylbutyl] (2R)-2-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]-5-oxopentanoate;hydrochloride?
The IUPAC name of [(2R)-2-methylbutyl] (2R)-2-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]-5-oxopentanoate;hydrochloride (CID 140663136) is [(2R)-2-methylbutyl] (2R)-2-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]-5-oxopentanoate;hydrochloride.
What is the SMILES notation for [(2R)-2-methylbutyl] (2R)-2-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]-5-oxopentanoate;hydrochloride?
The canonical SMILES for [(2R)-2-methylbutyl] (2R)-2-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]-5-oxopentanoate;hydrochloride is CC[C@@H](C)COC(=O)[C@H](N)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCCC(C)C.Cl.
What is the InChIKey of [(2R)-2-methylbutyl] (2R)-2-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]-5-oxopentanoate;hydrochloride?
The InChIKey is WUMQHPJIYPYXHH-LQGVOSBWSA-N. The full InChI is InChI=1S/C26H39N3O5.ClH/c1-5-18(4)16-34-25(31)21(27)10-11-24(30)29-23(26(32)33-13-12-17(2)3)14-19-15-28-22-9-7-6-8-20(19)22;/h6-9,15,17-18,21,23,28H,5,10-14,16,27H2,1-4H3,(H,29,30);1H/t18-,21-,23+;/m1./s1.
What are the key properties of [(2R)-2-methylbutyl] (2R)-2-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]-5-oxopentanoate;hydrochloride?
[(2R)-2-methylbutyl] (2R)-2-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]-5-oxopentanoate;hydrochloride has a molecular weight of 510.08 g/mol, XLogP of 3.90, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methylbutyl] (2R)-2-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]-5-oxopentanoate;hydrochloride is sourced from PubChem (CID 140663136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).