butyl (2S)-3-methyl-2-[[(2R)-2-[(1-methylindol-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoate

C26H38N2O5 — CID 163632135

IUPACbutyl (2S)-3-methyl-2-[[(2R)-2-[(1-methylindol-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoate
SMILESCCCCOC(=O)[C@@H](NC(=O)[C@@H](Cc1cn(C)c2ccccc12)C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C26H38N2O5/c1-8-9-14-32-25(31)22(17(2)3)27-23(29)20(24(30)33-26(4,5)6)15-18-16-28(7)21-13-11-10-12-19(18)21/h10-13,16-17,20,22H,8-9,14-15H2,1-7H3,(H,27,29)/t20-,22+/m1/s1
InChIKeyHXBHCNRPRFISGU-IRLDBZIGSA-N
MW458.60 g/mol
LogP4.16
Rot. Bonds10

About butyl (2S)-3-methyl-2-[[(2R)-2-[(1-methylindol-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoate

butyl (2S)-3-methyl-2-[[(2R)-2-[(1-methylindol-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoate (PubChem CID 163632135) has the molecular formula C26H38N2O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is butyl (2S)-3-methyl-2-[[(2R)-2-[(1-methylindol-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoate.

Molecular Properties

Compound Namebutyl (2S)-3-methyl-2-[[(2R)-2-[(1-methylindol-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoate
PubChem CID163632135
Molecular FormulaC26H38N2O5
Molecular Weight458.60 g/mol
Exact Mass458.28
IUPAC Namebutyl (2S)-3-methyl-2-[[(2R)-2-[(1-methylindol-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoate
SMILESCCCCOC(=O)[C@@H](NC(=O)[C@@H](Cc1cn(C)c2ccccc12)C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C26H38N2O5/c1-8-9-14-32-25(31)22(17(2)3)27-23(29)20(24(30)33-26(4,5)6)15-18-16-28(7)21-13-11-10-12-19(18)21/h10-13,16-17,20,22H,8-9,14-15H2,1-7H3,(H,27,29)/t20-,22+/m1/s1
InChIKeyHXBHCNRPRFISGU-IRLDBZIGSA-N
XLogP4.16
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze butyl (2S)-3-methyl-2-[[(2R)-2-[(1-methylindol-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoate with MolForge

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Related Compounds

6-[4-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]oxybutylamino]hexyl 2-hexyldecanoate
CID 177261459
tert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
CID 175532862
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
tert-butyl (2S)-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohept-6-enoate
CID 175634613
ethyl (2R)-2-[[(2S,3S)-2-(chloroamino)-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate
CID 126498916
(2-methylpropan-2-yl)oxycarbonyl 2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]acetate
CID 126483127
propan-2-yl 2-amino-3-(1-methylindol-3-yl)propanoate
CID 146400957
tert-butyl N-methyl-N-[1-(1-methylindol-3-yl)-3-oxopropan-2-yl]carbamate
CID 18352713
4-[2-[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethylamino]-4-oxobutanoic acid
CID 140785222
benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 131718329
(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126482760
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid
CID 23148320

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-3-methyl-2-[[(2R)-2-[(1-methylindol-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoate?
The IUPAC name of butyl (2S)-3-methyl-2-[[(2R)-2-[(1-methylindol-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoate (CID 163632135) is butyl (2S)-3-methyl-2-[[(2R)-2-[(1-methylindol-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoate.
What is the SMILES notation for butyl (2S)-3-methyl-2-[[(2R)-2-[(1-methylindol-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoate?
The canonical SMILES for butyl (2S)-3-methyl-2-[[(2R)-2-[(1-methylindol-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoate is CCCCOC(=O)[C@@H](NC(=O)[C@@H](Cc1cn(C)c2ccccc12)C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of butyl (2S)-3-methyl-2-[[(2R)-2-[(1-methylindol-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoate?
The InChIKey is HXBHCNRPRFISGU-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H38N2O5/c1-8-9-14-32-25(31)22(17(2)3)27-23(29)20(24(30)33-26(4,5)6)15-18-16-28(7)21-13-11-10-12-19(18)21/h10-13,16-17,20,22H,8-9,14-15H2,1-7H3,(H,27,29)/t20-,22+/m1/s1.
What are the key properties of butyl (2S)-3-methyl-2-[[(2R)-2-[(1-methylindol-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoate?
butyl (2S)-3-methyl-2-[[(2R)-2-[(1-methylindol-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoate has a molecular weight of 458.60 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-3-methyl-2-[[(2R)-2-[(1-methylindol-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoate is sourced from PubChem (CID 163632135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).