ethyl 1-[5-[1-[3-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate

C34H45N5O6 — CID 77441563

IUPACethyl 1-[5-[1-[3-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate
SMILESCCOC(=O)c1cccc2c1ccn2-c1cncc(C2CCCN2C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(C)C)c1
InChIInChI=1S/C34H45N5O6/c1-9-44-32(42)26-12-10-13-28-25(26)15-17-38(28)24-18-23(19-35-20-24)27-14-11-16-39(27)31(41)29(21(2)3)36-30(40)22(4)37(8)33(43)45-34(5,6)7/h10,12-13,15,17-22,27,29H,9,11,14,16H2,1-8H3,(H,36,40)
InChIKeyIEWKTZMCPDDHCF-UHFFFAOYSA-N
MW619.76 g/mol
LogP5.26
Rot. Bonds9

About ethyl 1-[5-[1-[3-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate

ethyl 1-[5-[1-[3-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate (PubChem CID 77441563) has the molecular formula C34H45N5O6 and a molecular weight of 619.76 g/mol. Its IUPAC name is ethyl 1-[5-[1-[3-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[1-[3-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate
PubChem CID77441563
Molecular FormulaC34H45N5O6
Molecular Weight619.76 g/mol
Exact Mass619.34
IUPAC Nameethyl 1-[5-[1-[3-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate
SMILESCCOC(=O)c1cccc2c1ccn2-c1cncc(C2CCCN2C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(C)C)c1
InChIInChI=1S/C34H45N5O6/c1-9-44-32(42)26-12-10-13-28-25(26)15-17-38(28)24-18-23(19-35-20-24)27-14-11-16-39(27)31(41)29(21(2)3)36-30(40)22(4)37(8)33(43)45-34(5,6)7/h10,12-13,15,17-22,27,29H,9,11,14,16H2,1-8H3,(H,36,40)
InChIKeyIEWKTZMCPDDHCF-UHFFFAOYSA-N
XLogP5.26
TPSA123.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.76
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[5-[1-[3-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]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-[1-[3-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate?
The IUPAC name of ethyl 1-[5-[1-[3-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate (CID 77441563) is ethyl 1-[5-[1-[3-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[1-[3-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[1-[3-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate is CCOC(=O)c1cccc2c1ccn2-c1cncc(C2CCCN2C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(C)C)c1.
What is the InChIKey of ethyl 1-[5-[1-[3-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate?
The InChIKey is IEWKTZMCPDDHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O6/c1-9-44-32(42)26-12-10-13-28-25(26)15-17-38(28)24-18-23(19-35-20-24)27-14-11-16-39(27)31(41)29(21(2)3)36-30(40)22(4)37(8)33(43)45-34(5,6)7/h10,12-13,15,17-22,27,29H,9,11,14,16H2,1-8H3,(H,36,40).
What are the key properties of ethyl 1-[5-[1-[3-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate?
ethyl 1-[5-[1-[3-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate has a molecular weight of 619.76 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[1-[3-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate is sourced from PubChem (CID 77441563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).