ethyl 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[[2-oxo-2-(1,1,1-trideuterio-2-methylpropan-2-yl)oxyethyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate

C34H45N5O6 — CID 88538490

IUPACethyl 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[[2-oxo-2-(1,1,1-trideuterio-2-methylpropan-2-yl)oxyethyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate
SMILES[2H]C([2H])([2H])C(C)(C)OC(=O)CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2ccc3c(C(=O)OCC)cccc32)c1)C(C)C
InChIInChI=1S/C34H45N5O6/c1-8-44-33(43)26-11-9-12-28-25(26)14-16-38(28)24-17-23(18-35-19-24)27-13-10-15-39(27)32(42)30(21(2)3)37-31(41)22(4)36-20-29(40)45-34(5,6)7/h9,11-12,14,16-19,21-22,27,30,36H,8,10,13,15,20H2,1-7H3,(H,37,41)/t22-,27-,30-/m0/s1/i5D3
InChIKeyHOJBGLRMUGUDLL-UNFIJCLTSA-N
MW622.78 g/mol
LogP4.33
Rot. Bonds11

About ethyl 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[[2-oxo-2-(1,1,1-trideuterio-2-methylpropan-2-yl)oxyethyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate

ethyl 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[[2-oxo-2-(1,1,1-trideuterio-2-methylpropan-2-yl)oxyethyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate (PubChem CID 88538490) has the molecular formula C34H45N5O6 and a molecular weight of 622.78 g/mol. Its IUPAC name is ethyl 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[[2-oxo-2-(1,1,1-trideuterio-2-methylpropan-2-yl)oxyethyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[[2-oxo-2-(1,1,1-trideuterio-2-methylpropan-2-yl)oxyethyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate
PubChem CID88538490
Molecular FormulaC34H45N5O6
Molecular Weight622.78 g/mol
Exact Mass622.36
IUPAC Nameethyl 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[[2-oxo-2-(1,1,1-trideuterio-2-methylpropan-2-yl)oxyethyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate
SMILES[2H]C([2H])([2H])C(C)(C)OC(=O)CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2ccc3c(C(=O)OCC)cccc32)c1)C(C)C
InChIInChI=1S/C34H45N5O6/c1-8-44-33(43)26-11-9-12-28-25(26)14-16-38(28)24-17-23(18-35-19-24)27-13-10-15-39(27)32(42)30(21(2)3)37-31(41)22(4)36-20-29(40)45-34(5,6)7/h9,11-12,14,16-19,21-22,27,30,36H,8,10,13,15,20H2,1-7H3,(H,37,41)/t22-,27-,30-/m0/s1/i5D3
InChIKeyHOJBGLRMUGUDLL-UNFIJCLTSA-N
XLogP4.33
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.78
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[[2-oxo-2-(1,1,1-trideuterio-2-methylpropan-2-yl)oxyethyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[[2-oxo-2-(1,1,1-trideuterio-2-methylpropan-2-yl)oxyethyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate?
The IUPAC name of ethyl 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[[2-oxo-2-(1,1,1-trideuterio-2-methylpropan-2-yl)oxyethyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate (CID 88538490) is ethyl 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[[2-oxo-2-(1,1,1-trideuterio-2-methylpropan-2-yl)oxyethyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[[2-oxo-2-(1,1,1-trideuterio-2-methylpropan-2-yl)oxyethyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[[2-oxo-2-(1,1,1-trideuterio-2-methylpropan-2-yl)oxyethyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate is [2H]C([2H])([2H])C(C)(C)OC(=O)CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2ccc3c(C(=O)OCC)cccc32)c1)C(C)C.
What is the InChIKey of ethyl 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[[2-oxo-2-(1,1,1-trideuterio-2-methylpropan-2-yl)oxyethyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate?
The InChIKey is HOJBGLRMUGUDLL-UNFIJCLTSA-N. The full InChI is InChI=1S/C34H45N5O6/c1-8-44-33(43)26-11-9-12-28-25(26)14-16-38(28)24-17-23(18-35-19-24)27-13-10-15-39(27)32(42)30(21(2)3)37-31(41)22(4)36-20-29(40)45-34(5,6)7/h9,11-12,14,16-19,21-22,27,30,36H,8,10,13,15,20H2,1-7H3,(H,37,41)/t22-,27-,30-/m0/s1/i5D3.
What are the key properties of ethyl 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[[2-oxo-2-(1,1,1-trideuterio-2-methylpropan-2-yl)oxyethyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate?
ethyl 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[[2-oxo-2-(1,1,1-trideuterio-2-methylpropan-2-yl)oxyethyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate has a molecular weight of 622.78 g/mol, XLogP of 4.33, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[[2-oxo-2-(1,1,1-trideuterio-2-methylpropan-2-yl)oxyethyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate is sourced from PubChem (CID 88538490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).