ethyl 2-[[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-phenylbutanoate

C30H39N3O5 — CID 70545991

IUPACethyl 2-[[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)CN(C(=O)NC(C)C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC
InChIInChI=1S/C30H39N3O5/c1-5-37-28(34)23(17-16-22-12-8-7-9-13-22)20-33(30(36)32-21(3)4)27(29(35)38-6-2)18-24-19-31-26-15-11-10-14-25(24)26/h7-15,19,21,23,27,31H,5-6,16-18,20H2,1-4H3,(H,32,36)/t23?,27-/m0/s1
InChIKeyCOBDPCFNSCCXSO-JVHFYALYSA-N
MW521.66 g/mol
LogP4.87
Rot. Bonds13

About ethyl 2-[[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-phenylbutanoate

ethyl 2-[[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-phenylbutanoate (PubChem CID 70545991) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is ethyl 2-[[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-phenylbutanoate
PubChem CID70545991
Molecular FormulaC30H39N3O5
Molecular Weight521.66 g/mol
Exact Mass521.29
IUPAC Nameethyl 2-[[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)CN(C(=O)NC(C)C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC
InChIInChI=1S/C30H39N3O5/c1-5-37-28(34)23(17-16-22-12-8-7-9-13-22)20-33(30(36)32-21(3)4)27(29(35)38-6-2)18-24-19-31-26-15-11-10-14-25(24)26/h7-15,19,21,23,27,31H,5-6,16-18,20H2,1-4H3,(H,32,36)/t23?,27-/m0/s1
InChIKeyCOBDPCFNSCCXSO-JVHFYALYSA-N
XLogP4.87
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(diacetylamino)-3-(1H-indol-3-yl)propanoate
CID 66881182
methyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 11474608
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
(2S)-3-(1H-indol-3-yl)-2-(3-phenylpropanoylamino)-N-propan-2-ylpropanamide
CID 110286296
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 11845681
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
N-[1-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide
CID 142880124
ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-(6-phenylhexanoyl)pyrrolidine-2-carbonyl]amino]propanoate
CID 91977788
(2S)-2-[[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;ethyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoate
CID 158884246

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-phenylbutanoate?
The IUPAC name of ethyl 2-[[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-phenylbutanoate (CID 70545991) is ethyl 2-[[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-[[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-phenylbutanoate?
The canonical SMILES for ethyl 2-[[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-phenylbutanoate is CCOC(=O)C(CCc1ccccc1)CN(C(=O)NC(C)C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC.
What is the InChIKey of ethyl 2-[[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-phenylbutanoate?
The InChIKey is COBDPCFNSCCXSO-JVHFYALYSA-N. The full InChI is InChI=1S/C30H39N3O5/c1-5-37-28(34)23(17-16-22-12-8-7-9-13-22)20-33(30(36)32-21(3)4)27(29(35)38-6-2)18-24-19-31-26-15-11-10-14-25(24)26/h7-15,19,21,23,27,31H,5-6,16-18,20H2,1-4H3,(H,32,36)/t23?,27-/m0/s1.
What are the key properties of ethyl 2-[[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-phenylbutanoate?
ethyl 2-[[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-phenylbutanoate has a molecular weight of 521.66 g/mol, XLogP of 4.87, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-phenylbutanoate is sourced from PubChem (CID 70545991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).