(2S)-2-[[2-(2-chlorophenyl)acetyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C26H33ClN4O3 — CID 146209184

IUPAC(2S)-2-[[2-(2-chlorophenyl)acetyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(Cc1ccccc1Cl)N[C@@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O
InChIInChI=1S/C26H33ClN4O3/c27-22-6-2-1-4-20(22)16-24(32)30-23(26(33)34)12-15-31-14-11-18(17-31)7-9-21-10-8-19-5-3-13-28-25(19)29-21/h1-2,4,6,8,10,18,23H,3,5,7,9,11-17H2,(H,28,29)(H,30,32)(H,33,34)/t18-,23+/m1/s1
InChIKeyDNXDZJUUXZJGOJ-JPYJTQIMSA-N
MW485.03 g/mol
LogP3.55
Rot. Bonds10

About (2S)-2-[[2-(2-chlorophenyl)acetyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

(2S)-2-[[2-(2-chlorophenyl)acetyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 146209184) has the molecular formula C26H33ClN4O3 and a molecular weight of 485.03 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chlorophenyl)acetyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-chlorophenyl)acetyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID146209184
Molecular FormulaC26H33ClN4O3
Molecular Weight485.03 g/mol
Exact Mass484.22
IUPAC Name(2S)-2-[[2-(2-chlorophenyl)acetyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(Cc1ccccc1Cl)N[C@@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O
InChIInChI=1S/C26H33ClN4O3/c27-22-6-2-1-4-20(22)16-24(32)30-23(26(33)34)12-15-31-14-11-18(17-31)7-9-21-10-8-19-5-3-13-28-25(19)29-21/h1-2,4,6,8,10,18,23H,3,5,7,9,11-17H2,(H,28,29)(H,30,32)(H,33,34)/t18-,23+/m1/s1
InChIKeyDNXDZJUUXZJGOJ-JPYJTQIMSA-N
XLogP3.55
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-chlorophenyl)acetyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[[2-(2-chlorophenyl)acetyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 146209184) is (2S)-2-[[2-(2-chlorophenyl)acetyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-chlorophenyl)acetyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-chlorophenyl)acetyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is O=C(Cc1ccccc1Cl)N[C@@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-chlorophenyl)acetyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is DNXDZJUUXZJGOJ-JPYJTQIMSA-N. The full InChI is InChI=1S/C26H33ClN4O3/c27-22-6-2-1-4-20(22)16-24(32)30-23(26(33)34)12-15-31-14-11-18(17-31)7-9-21-10-8-19-5-3-13-28-25(19)29-21/h1-2,4,6,8,10,18,23H,3,5,7,9,11-17H2,(H,28,29)(H,30,32)(H,33,34)/t18-,23+/m1/s1.
What are the key properties of (2S)-2-[[2-(2-chlorophenyl)acetyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
(2S)-2-[[2-(2-chlorophenyl)acetyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 485.03 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-chlorophenyl)acetyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 146209184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).