(2S,4S)-4-fluoro-2-[[4-fluoro-2-[[6-fluoro-3-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]-1H-indole-2-carbonyl]amino]anilino]methyl]pyrrolidine-1-carboxylic acid

C34H34F3N5O5 — CID 138595956

IUPAC(2S,4S)-4-fluoro-2-[[4-fluoro-2-[[6-fluoro-3-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]-1H-indole-2-carbonyl]amino]anilino]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1cc(F)ccc1NC[C@@H]1C[C@H](F)CN1C(=O)O)c1[nH]c2cc(F)ccc2c1CC1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C34H34F3N5O5/c35-21-8-10-26-27(16-24-7-4-12-41(24)34(46)47-19-20-5-2-1-3-6-20)31(39-29(26)14-21)32(43)40-30-15-22(36)9-11-28(30)38-17-25-13-23(37)18-42(25)33(44)45/h1-3,5-6,8-11,14-15,23-25,38-39H,4,7,12-13,16-19H2,(H,40,43)(H,44,45)/t23-,24?,25-/m0/s1
InChIKeyUHHMUZJBSFGSJQ-PFIFLBKHSA-N
MW649.67 g/mol
LogP6.54
Rot. Bonds9

About (2S,4S)-4-fluoro-2-[[4-fluoro-2-[[6-fluoro-3-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]-1H-indole-2-carbonyl]amino]anilino]methyl]pyrrolidine-1-carboxylic acid

(2S,4S)-4-fluoro-2-[[4-fluoro-2-[[6-fluoro-3-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]-1H-indole-2-carbonyl]amino]anilino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 138595956) has the molecular formula C34H34F3N5O5 and a molecular weight of 649.67 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-2-[[4-fluoro-2-[[6-fluoro-3-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]-1H-indole-2-carbonyl]amino]anilino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-2-[[4-fluoro-2-[[6-fluoro-3-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]-1H-indole-2-carbonyl]amino]anilino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID138595956
Molecular FormulaC34H34F3N5O5
Molecular Weight649.67 g/mol
Exact Mass649.25
IUPAC Name(2S,4S)-4-fluoro-2-[[4-fluoro-2-[[6-fluoro-3-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]-1H-indole-2-carbonyl]amino]anilino]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1cc(F)ccc1NC[C@@H]1C[C@H](F)CN1C(=O)O)c1[nH]c2cc(F)ccc2c1CC1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C34H34F3N5O5/c35-21-8-10-26-27(16-24-7-4-12-41(24)34(46)47-19-20-5-2-1-3-6-20)31(39-29(26)14-21)32(43)40-30-15-22(36)9-11-28(30)38-17-25-13-23(37)18-42(25)33(44)45/h1-3,5-6,8-11,14-15,23-25,38-39H,4,7,12-13,16-19H2,(H,40,43)(H,44,45)/t23-,24?,25-/m0/s1
InChIKeyUHHMUZJBSFGSJQ-PFIFLBKHSA-N
XLogP6.54
TPSA127.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.67
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-2-[[4-fluoro-2-[[6-fluoro-3-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]-1H-indole-2-carbonyl]amino]anilino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-4-fluoro-2-[[4-fluoro-2-[[6-fluoro-3-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]-1H-indole-2-carbonyl]amino]anilino]methyl]pyrrolidine-1-carboxylic acid (CID 138595956) is (2S,4S)-4-fluoro-2-[[4-fluoro-2-[[6-fluoro-3-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]-1H-indole-2-carbonyl]amino]anilino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-fluoro-2-[[4-fluoro-2-[[6-fluoro-3-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]-1H-indole-2-carbonyl]amino]anilino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-4-fluoro-2-[[4-fluoro-2-[[6-fluoro-3-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]-1H-indole-2-carbonyl]amino]anilino]methyl]pyrrolidine-1-carboxylic acid is O=C(Nc1cc(F)ccc1NC[C@@H]1C[C@H](F)CN1C(=O)O)c1[nH]c2cc(F)ccc2c1CC1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of (2S,4S)-4-fluoro-2-[[4-fluoro-2-[[6-fluoro-3-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]-1H-indole-2-carbonyl]amino]anilino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is UHHMUZJBSFGSJQ-PFIFLBKHSA-N. The full InChI is InChI=1S/C34H34F3N5O5/c35-21-8-10-26-27(16-24-7-4-12-41(24)34(46)47-19-20-5-2-1-3-6-20)31(39-29(26)14-21)32(43)40-30-15-22(36)9-11-28(30)38-17-25-13-23(37)18-42(25)33(44)45/h1-3,5-6,8-11,14-15,23-25,38-39H,4,7,12-13,16-19H2,(H,40,43)(H,44,45)/t23-,24?,25-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-2-[[4-fluoro-2-[[6-fluoro-3-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]-1H-indole-2-carbonyl]amino]anilino]methyl]pyrrolidine-1-carboxylic acid?
(2S,4S)-4-fluoro-2-[[4-fluoro-2-[[6-fluoro-3-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]-1H-indole-2-carbonyl]amino]anilino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 649.67 g/mol, XLogP of 6.54, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-2-[[4-fluoro-2-[[6-fluoro-3-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]-1H-indole-2-carbonyl]amino]anilino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138595956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).