3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidine-1-carboxylic acid

C33H45FN4O7 — CID 123617214

IUPAC3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidine-1-carboxylic acid
SMILESCc1cc(CC2CN(C(=O)O)CC2OCCN[C@@H]2C[C@H]2c2cccc(F)c2)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H45FN4O7/c1-20-13-24(36-28(14-20)38(30(41)44-32(2,3)4)31(42)45-33(5,6)7)16-22-18-37(29(39)40)19-27(22)43-12-11-35-26-17-25(26)21-9-8-10-23(34)15-21/h8-10,13-15,22,25-27,35H,11-12,16-19H2,1-7H3,(H,39,40)/t22?,25-,26+,27?/m0/s1
InChIKeyBCQQNEJXSXSSPW-VLVNXKMDSA-N
MW628.74 g/mol
LogP5.89
Rot. Bonds9

About 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidine-1-carboxylic acid

3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidine-1-carboxylic acid (PubChem CID 123617214) has the molecular formula C33H45FN4O7 and a molecular weight of 628.74 g/mol. Its IUPAC name is 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidine-1-carboxylic acid
PubChem CID123617214
Molecular FormulaC33H45FN4O7
Molecular Weight628.74 g/mol
Exact Mass628.33
IUPAC Name3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidine-1-carboxylic acid
SMILESCc1cc(CC2CN(C(=O)O)CC2OCCN[C@@H]2C[C@H]2c2cccc(F)c2)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H45FN4O7/c1-20-13-24(36-28(14-20)38(30(41)44-32(2,3)4)31(42)45-33(5,6)7)16-22-18-37(29(39)40)19-27(22)43-12-11-35-26-17-25(26)21-9-8-10-23(34)15-21/h8-10,13-15,22,25-27,35H,11-12,16-19H2,1-7H3,(H,39,40)/t22?,25-,26+,27?/m0/s1
InChIKeyBCQQNEJXSXSSPW-VLVNXKMDSA-N
XLogP5.89
TPSA130.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.74
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidine-1-carboxylic acid (CID 123617214) is 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidine-1-carboxylic acid is Cc1cc(CC2CN(C(=O)O)CC2OCCN[C@@H]2C[C@H]2c2cccc(F)c2)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidine-1-carboxylic acid?
The InChIKey is BCQQNEJXSXSSPW-VLVNXKMDSA-N. The full InChI is InChI=1S/C33H45FN4O7/c1-20-13-24(36-28(14-20)38(30(41)44-32(2,3)4)31(42)45-33(5,6)7)16-22-18-37(29(39)40)19-27(22)43-12-11-35-26-17-25(26)21-9-8-10-23(34)15-21/h8-10,13-15,22,25-27,35H,11-12,16-19H2,1-7H3,(H,39,40)/t22?,25-,26+,27?/m0/s1.
What are the key properties of 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidine-1-carboxylic acid?
3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidine-1-carboxylic acid has a molecular weight of 628.74 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 123617214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).