(3R)-1-[(2S)-3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-3-carboxylic acid

C42H54N4O7 — CID 168880400

About (3R)-1-[(2S)-3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-3-carboxylic acid

(3R)-1-[(2S)-3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 168880400) has the molecular formula C42H54N4O7 and a molecular weight of 726.92 g/mol. Its IUPAC name is (3R)-1-[(2S)-3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[(2S)-3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 168880400
• Molecular Formula: C42H54N4O7
• Molecular Weight: 726.92 g/mol
• Exact Mass: 726.40
• IUPAC Name: (3R)-1-[(2S)-3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-3-carboxylic acid
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c(CC(C)(C)CO)c2cc(-c3cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N4CC[C@@H](C(=O)O)C4)c3)ccc21
• InChI: InChI=1S/C42H54N4O7/c1-9-46-35-16-15-29(22-32(35)33(23-42(6,7)25-47)37(46)31-14-11-18-43-36(31)26(2)52-8)28-13-10-12-27(20-28)21-34(44-40(51)53-41(3,4)5)38(48)45-19-17-30(24-45)39(49)50/h10-16,18,20,22,26,30,34,47H,9,17,19,21,23-25H2,1-8H3,(H,44,51)(H,49,50)/t26-,30+,34-/m0/s1
• InChIKey: XNROPVSSESBWPC-UOOUMLDNSA-N
• XLogP: 7.03
• TPSA: 143.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.92
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S)-3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[(2S)-3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-3-carboxylic acid (CID 168880400) is (3R)-1-[(2S)-3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[(2S)-3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[(2S)-3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-3-carboxylic acid is CCn1c(-c2cccnc2[C@H](C)OC)c(CC(C)(C)CO)c2cc(-c3cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N4CC[C@@H](C(=O)O)C4)c3)ccc21.

What is the InChIKey of (3R)-1-[(2S)-3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-3-carboxylic acid?

The InChIKey is XNROPVSSESBWPC-UOOUMLDNSA-N. The full InChI is InChI=1S/C42H54N4O7/c1-9-46-35-16-15-29(22-32(35)33(23-42(6,7)25-47)37(46)31-14-11-18-43-36(31)26(2)52-8)28-13-10-12-27(20-28)21-34(44-40(51)53-41(3,4)5)38(48)45-19-17-30(24-45)39(49)50/h10-16,18,20,22,26,30,34,47H,9,17,19,21,23-25H2,1-8H3,(H,44,51)(H,49,50)/t26-,30+,34-/m0/s1.

What are the key properties of (3R)-1-[(2S)-3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-3-carboxylic acid?

(3R)-1-[(2S)-3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 726.92 g/mol, XLogP of 7.03, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(2S)-3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168880400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).