ethyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(2-phenyl-1H-indol-3-yl)propanoyl]amino]acetate

C26H30N4O5 — CID 122376673

IUPACethyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(2-phenyl-1H-indol-3-yl)propanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](Cc1c(-c2ccccc2)[nH]c2ccccc12)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C26H30N4O5/c1-4-35-23(32)15-27-26(34)22(30-25(33)16(2)28-17(3)31)14-20-19-12-8-9-13-21(19)29-24(20)18-10-6-5-7-11-18/h5-13,16,22,29H,4,14-15H2,1-3H3,(H,27,34)(H,28,31)(H,30,33)/t16-,22-/m0/s1
InChIKeyOYCHEGUBQAVOJN-AOMKIAJQSA-N
MW478.55 g/mol
LogP2.07
Rot. Bonds10

About ethyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(2-phenyl-1H-indol-3-yl)propanoyl]amino]acetate

ethyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(2-phenyl-1H-indol-3-yl)propanoyl]amino]acetate (PubChem CID 122376673) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(2-phenyl-1H-indol-3-yl)propanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(2-phenyl-1H-indol-3-yl)propanoyl]amino]acetate
PubChem CID122376673
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Nameethyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(2-phenyl-1H-indol-3-yl)propanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](Cc1c(-c2ccccc2)[nH]c2ccccc12)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C26H30N4O5/c1-4-35-23(32)15-27-26(34)22(30-25(33)16(2)28-17(3)31)14-20-19-12-8-9-13-21(19)29-24(20)18-10-6-5-7-11-18/h5-13,16,22,29H,4,14-15H2,1-3H3,(H,27,34)(H,28,31)(H,30,33)/t16-,22-/m0/s1
InChIKeyOYCHEGUBQAVOJN-AOMKIAJQSA-N
XLogP2.07
TPSA129.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(2-phenyl-1H-indol-3-yl)propanoyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[(2S)-2-[[2-[2-(4-tert-butylphenyl)-1H-indol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetate
CID 122393517
methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102519475
ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate
CID 101206740
methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102236809
methyl (2S)-2-acetamido-3-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propanoate
CID 102236806
ethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 165167492
ethyl 2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]acetate
CID 58406243
(2S)-2-acetamido-3-[2-[3-[(2S)-2-acetamido-2-[[(1S)-1-acetamido-2-[2-[3-[(2S)-2-acetamido-3-(butylamino)-3-oxopropyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]carbamoylamino]ethyl]-1H-indol-2-yl]-1H-indol-3-yl]-N-butylpropanamide
CID 22864836
(2S)-2-acetamido-3-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-indol-3-yl]-N-ethylpropanamide
CID 102155289
ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 10622194
methyl 2-[[(2S)-2-acetamido-3-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]-1H-indol-3-yl]propanoyl]amino]acetate
CID 162419602
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(2-methylbenzoyl)amino]acetate
CID 46796030

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(2-phenyl-1H-indol-3-yl)propanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(2-phenyl-1H-indol-3-yl)propanoyl]amino]acetate (CID 122376673) is ethyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(2-phenyl-1H-indol-3-yl)propanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(2-phenyl-1H-indol-3-yl)propanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(2-phenyl-1H-indol-3-yl)propanoyl]amino]acetate is CCOC(=O)CNC(=O)[C@H](Cc1c(-c2ccccc2)[nH]c2ccccc12)NC(=O)[C@H](C)NC(C)=O.
What is the InChIKey of ethyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(2-phenyl-1H-indol-3-yl)propanoyl]amino]acetate?
The InChIKey is OYCHEGUBQAVOJN-AOMKIAJQSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-4-35-23(32)15-27-26(34)22(30-25(33)16(2)28-17(3)31)14-20-19-12-8-9-13-21(19)29-24(20)18-10-6-5-7-11-18/h5-13,16,22,29H,4,14-15H2,1-3H3,(H,27,34)(H,28,31)(H,30,33)/t16-,22-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(2-phenyl-1H-indol-3-yl)propanoyl]amino]acetate?
ethyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(2-phenyl-1H-indol-3-yl)propanoyl]amino]acetate has a molecular weight of 478.55 g/mol, XLogP of 2.07, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(2-phenyl-1H-indol-3-yl)propanoyl]amino]acetate is sourced from PubChem (CID 122376673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).