(3R)-3-[[2,3-difluoro-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1-carbonyl]amino]-3-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid

C39H49F2N5O12 — CID 122512756

IUPAC(3R)-3-[[2,3-difluoro-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1-carbonyl]amino]-3-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid
SMILESCOCCOCCOCCOCCOCCOCCOCCOc1ccc2c(C(=O)N[C@]3(NC(=O)c4ccc5cn[nH]c5c4)CCN(C(=O)O)C3)c(F)c(F)cc2c1
InChIInChI=1S/C39H49F2N5O12/c1-51-8-9-52-10-11-53-12-13-54-14-15-55-16-17-56-18-19-57-20-21-58-30-4-5-31-29(22-30)23-32(40)35(41)34(31)37(48)44-39(6-7-46(26-39)38(49)50)43-36(47)27-2-3-28-25-42-45-33(28)24-27/h2-5,22-25H,6-21,26H2,1H3,(H,42,45)(H,43,47)(H,44,48)(H,49,50)/t39-/m1/s1
InChIKeyBBRSEJKYSKISCK-LDLOPFEMSA-N
MW817.84 g/mol
LogP3.36
Rot. Bonds26

About (3R)-3-[[2,3-difluoro-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1-carbonyl]amino]-3-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid

(3R)-3-[[2,3-difluoro-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1-carbonyl]amino]-3-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid (PubChem CID 122512756) has the molecular formula C39H49F2N5O12 and a molecular weight of 817.84 g/mol. Its IUPAC name is (3R)-3-[[2,3-difluoro-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1-carbonyl]amino]-3-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2,3-difluoro-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1-carbonyl]amino]-3-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid
PubChem CID122512756
Molecular FormulaC39H49F2N5O12
Molecular Weight817.84 g/mol
Exact Mass817.33
IUPAC Name(3R)-3-[[2,3-difluoro-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1-carbonyl]amino]-3-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid
SMILESCOCCOCCOCCOCCOCCOCCOCCOc1ccc2c(C(=O)N[C@]3(NC(=O)c4ccc5cn[nH]c5c4)CCN(C(=O)O)C3)c(F)c(F)cc2c1
InChIInChI=1S/C39H49F2N5O12/c1-51-8-9-52-10-11-53-12-13-54-14-15-55-16-17-56-18-19-57-20-21-58-30-4-5-31-29(22-30)23-32(40)35(41)34(31)37(48)44-39(6-7-46(26-39)38(49)50)43-36(47)27-2-3-28-25-42-45-33(28)24-27/h2-5,22-25H,6-21,26H2,1H3,(H,42,45)(H,43,47)(H,44,48)(H,49,50)/t39-/m1/s1
InChIKeyBBRSEJKYSKISCK-LDLOPFEMSA-N
XLogP3.36
TPSA201.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.84
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2,3-difluoro-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1-carbonyl]amino]-3-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[2,3-difluoro-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1-carbonyl]amino]-3-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid (CID 122512756) is (3R)-3-[[2,3-difluoro-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1-carbonyl]amino]-3-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2,3-difluoro-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1-carbonyl]amino]-3-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[2,3-difluoro-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1-carbonyl]amino]-3-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid is COCCOCCOCCOCCOCCOCCOCCOc1ccc2c(C(=O)N[C@]3(NC(=O)c4ccc5cn[nH]c5c4)CCN(C(=O)O)C3)c(F)c(F)cc2c1.
What is the InChIKey of (3R)-3-[[2,3-difluoro-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1-carbonyl]amino]-3-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid?
The InChIKey is BBRSEJKYSKISCK-LDLOPFEMSA-N. The full InChI is InChI=1S/C39H49F2N5O12/c1-51-8-9-52-10-11-53-12-13-54-14-15-55-16-17-56-18-19-57-20-21-58-30-4-5-31-29(22-30)23-32(40)35(41)34(31)37(48)44-39(6-7-46(26-39)38(49)50)43-36(47)27-2-3-28-25-42-45-33(28)24-27/h2-5,22-25H,6-21,26H2,1H3,(H,42,45)(H,43,47)(H,44,48)(H,49,50)/t39-/m1/s1.
What are the key properties of (3R)-3-[[2,3-difluoro-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1-carbonyl]amino]-3-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid?
(3R)-3-[[2,3-difluoro-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1-carbonyl]amino]-3-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid has a molecular weight of 817.84 g/mol, XLogP of 3.36, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2,3-difluoro-6-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1-carbonyl]amino]-3-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 122512756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).