(2R)-2-[3-[(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetic acid

C48H58N8O6 — CID 146608365

IUPAC(2R)-2-[3-[(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetic acid
SMILESO=C(CCCc1ccc2c(n1)NCCC2)N[C@@H]1CCN([C@H](C(=O)Oc2cccc([C@H](C(=O)O)N3CC[C@@H](NC(=O)CCCc4ccc5c(n4)NCCC5)C3)c2)c2ccccc2)C1
InChIInChI=1S/C48H58N8O6/c57-41(17-5-14-36-21-19-33-12-7-25-49-45(33)53-36)51-38-23-27-55(30-38)43(47(59)60)35-11-4-16-40(29-35)62-48(61)44(32-9-2-1-3-10-32)56-28-24-39(31-56)52-42(58)18-6-15-37-22-20-34-13-8-26-50-46(34)54-37/h1-4,9-11,16,19-22,29,38-39,43-44H,5-8,12-15,17-18,23-28,30-31H2,(H,49,53)(H,50,54)(H,51,57)(H,52,58)(H,59,60)/t38-,39-,43-,44+/m1/s1
InChIKeyIMLGTDUHRJTKHS-CMIUHDISSA-N
MW843.04 g/mol
LogP5.39
Rot. Bonds17

About (2R)-2-[3-[(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetic acid

(2R)-2-[3-[(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetic acid (PubChem CID 146608365) has the molecular formula C48H58N8O6 and a molecular weight of 843.04 g/mol. Its IUPAC name is (2R)-2-[3-[(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[3-[(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetic acid
PubChem CID146608365
Molecular FormulaC48H58N8O6
Molecular Weight843.04 g/mol
Exact Mass842.45
IUPAC Name(2R)-2-[3-[(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetic acid
SMILESO=C(CCCc1ccc2c(n1)NCCC2)N[C@@H]1CCN([C@H](C(=O)Oc2cccc([C@H](C(=O)O)N3CC[C@@H](NC(=O)CCCc4ccc5c(n4)NCCC5)C3)c2)c2ccccc2)C1
InChIInChI=1S/C48H58N8O6/c57-41(17-5-14-36-21-19-33-12-7-25-49-45(33)53-36)51-38-23-27-55(30-38)43(47(59)60)35-11-4-16-40(29-35)62-48(61)44(32-9-2-1-3-10-32)56-28-24-39(31-56)52-42(58)18-6-15-37-22-20-34-13-8-26-50-46(34)54-37/h1-4,9-11,16,19-22,29,38-39,43-44H,5-8,12-15,17-18,23-28,30-31H2,(H,49,53)(H,50,54)(H,51,57)(H,52,58)(H,59,60)/t38-,39-,43-,44+/m1/s1
InChIKeyIMLGTDUHRJTKHS-CMIUHDISSA-N
XLogP5.39
TPSA178.12 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.04
LogP ≤ 55.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R)-2-[3-[(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-[3-[(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetic acid (CID 146608365) is (2R)-2-[3-[(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-[3-[(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-[3-[(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetic acid is O=C(CCCc1ccc2c(n1)NCCC2)N[C@@H]1CCN([C@H](C(=O)Oc2cccc([C@H](C(=O)O)N3CC[C@@H](NC(=O)CCCc4ccc5c(n4)NCCC5)C3)c2)c2ccccc2)C1.
What is the InChIKey of (2R)-2-[3-[(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetic acid?
The InChIKey is IMLGTDUHRJTKHS-CMIUHDISSA-N. The full InChI is InChI=1S/C48H58N8O6/c57-41(17-5-14-36-21-19-33-12-7-25-49-45(33)53-36)51-38-23-27-55(30-38)43(47(59)60)35-11-4-16-40(29-35)62-48(61)44(32-9-2-1-3-10-32)56-28-24-39(31-56)52-42(58)18-6-15-37-22-20-34-13-8-26-50-46(34)54-37/h1-4,9-11,16,19-22,29,38-39,43-44H,5-8,12-15,17-18,23-28,30-31H2,(H,49,53)(H,50,54)(H,51,57)(H,52,58)(H,59,60)/t38-,39-,43-,44+/m1/s1.
What are the key properties of (2R)-2-[3-[(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetic acid?
(2R)-2-[3-[(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetic acid has a molecular weight of 843.04 g/mol, XLogP of 5.39, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146608365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).