(2S)-2-amino-5-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidin-1-yl]-5-oxopentanoic acid

C18H22N4O4 — CID 110145290

IUPAC(2S)-2-amino-5-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N1C[C@@H](Cc2ccnc3cccnc23)[C@@H](O)C1)C(=O)O
InChIInChI=1S/C18H22N4O4/c19-13(18(25)26)3-4-16(24)22-9-12(15(23)10-22)8-11-5-7-20-14-2-1-6-21-17(11)14/h1-2,5-7,12-13,15,23H,3-4,8-10,19H2,(H,25,26)/t12-,13+,15+/m1/s1
InChIKeyTXYCYBLDIGFJPV-IPYPFGDCSA-N
MW358.40 g/mol
LogP0.18
Rot. Bonds6

About (2S)-2-amino-5-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidin-1-yl]-5-oxopentanoic acid

(2S)-2-amino-5-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 110145290) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is (2S)-2-amino-5-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID110145290
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name(2S)-2-amino-5-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N1C[C@@H](Cc2ccnc3cccnc23)[C@@H](O)C1)C(=O)O
InChIInChI=1S/C18H22N4O4/c19-13(18(25)26)3-4-16(24)22-9-12(15(23)10-22)8-11-5-7-20-14-2-1-6-21-17(11)14/h1-2,5-7,12-13,15,23H,3-4,8-10,19H2,(H,25,26)/t12-,13+,15+/m1/s1
InChIKeyTXYCYBLDIGFJPV-IPYPFGDCSA-N
XLogP0.18
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidin-1-yl]-5-oxopentanoic acid (CID 110145290) is (2S)-2-amino-5-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidin-1-yl]-5-oxopentanoic acid is N[C@@H](CCC(=O)N1C[C@@H](Cc2ccnc3cccnc23)[C@@H](O)C1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidin-1-yl]-5-oxopentanoic acid?
The InChIKey is TXYCYBLDIGFJPV-IPYPFGDCSA-N. The full InChI is InChI=1S/C18H22N4O4/c19-13(18(25)26)3-4-16(24)22-9-12(15(23)10-22)8-11-5-7-20-14-2-1-6-21-17(11)14/h1-2,5-7,12-13,15,23H,3-4,8-10,19H2,(H,25,26)/t12-,13+,15+/m1/s1.
What are the key properties of (2S)-2-amino-5-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidin-1-yl]-5-oxopentanoic acid?
(2S)-2-amino-5-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 358.40 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 110145290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).