(3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid

C31H29F2N5O8 — CID 122512717

IUPAC(3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid
SMILESO=C(N[C@@H]1CN(C(=O)O)C[C@H]1NC(=O)c1ccc2cn[nH]c2c1)c1ccc(C(=O)c2c(OCCOCCO)ccc(F)c2F)cc1
InChIInChI=1S/C31H29F2N5O8/c32-21-7-8-25(46-12-11-45-10-9-39)26(27(21)33)28(40)17-1-3-18(4-2-17)29(41)35-23-15-38(31(43)44)16-24(23)36-30(42)19-5-6-20-14-34-37-22(20)13-19/h1-8,13-14,23-24,39H,9-12,15-16H2,(H,34,37)(H,35,41)(H,36,42)(H,43,44)/t23-,24-/m1/s1
InChIKeyNSTZVLDSCIBZRY-DNQXCXABSA-N
MW637.60 g/mol
LogP2.35
Rot. Bonds12

About (3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid

(3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid (PubChem CID 122512717) has the molecular formula C31H29F2N5O8 and a molecular weight of 637.60 g/mol. Its IUPAC name is (3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid
PubChem CID122512717
Molecular FormulaC31H29F2N5O8
Molecular Weight637.60 g/mol
Exact Mass637.20
IUPAC Name(3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid
SMILESO=C(N[C@@H]1CN(C(=O)O)C[C@H]1NC(=O)c1ccc2cn[nH]c2c1)c1ccc(C(=O)c2c(OCCOCCO)ccc(F)c2F)cc1
InChIInChI=1S/C31H29F2N5O8/c32-21-7-8-25(46-12-11-45-10-9-39)26(27(21)33)28(40)17-1-3-18(4-2-17)29(41)35-23-15-38(31(43)44)16-24(23)36-30(42)19-5-6-20-14-34-37-22(20)13-19/h1-8,13-14,23-24,39H,9-12,15-16H2,(H,34,37)(H,35,41)(H,36,42)(H,43,44)/t23-,24-/m1/s1
InChIKeyNSTZVLDSCIBZRY-DNQXCXABSA-N
XLogP2.35
TPSA183.18 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.60
LogP ≤ 52.35
H-Bond Donors ≤ 55
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 (3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid (CID 122512717) is (3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid is O=C(N[C@@H]1CN(C(=O)O)C[C@H]1NC(=O)c1ccc2cn[nH]c2c1)c1ccc(C(=O)c2c(OCCOCCO)ccc(F)c2F)cc1.
What is the InChIKey of (3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid?
The InChIKey is NSTZVLDSCIBZRY-DNQXCXABSA-N. The full InChI is InChI=1S/C31H29F2N5O8/c32-21-7-8-25(46-12-11-45-10-9-39)26(27(21)33)28(40)17-1-3-18(4-2-17)29(41)35-23-15-38(31(43)44)16-24(23)36-30(42)19-5-6-20-14-34-37-22(20)13-19/h1-8,13-14,23-24,39H,9-12,15-16H2,(H,34,37)(H,35,41)(H,36,42)(H,43,44)/t23-,24-/m1/s1.
What are the key properties of (3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid?
(3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid has a molecular weight of 637.60 g/mol, XLogP of 2.35, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 122512717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).