(2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;ethane;methylsulfanylmethane

C32H49ClN4O3S — CID 142419107

About (2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;ethane;methylsulfanylmethane

(2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;ethane;methylsulfanylmethane (PubChem CID 142419107) has the molecular formula C32H49ClN4O3S and a molecular weight of 605.29 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;ethane;methylsulfanylmethane.

Molecular Properties

• Compound Name: (2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;ethane;methylsulfanylmethane
• PubChem CID: 142419107
• Molecular Formula: C32H49ClN4O3S
• Molecular Weight: 605.29 g/mol
• Exact Mass: 604.32
• IUPAC Name: (2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;ethane;methylsulfanylmethane
• SMILES: CC.CC.CSC.O=C(O)[C@@H](c1ccc(Cl)cc1)N1CC[C@@H](C(=O)N2CCC(c3ccc4c(n3)NCCC4)CC2)C1
• InChI: InChI=1S/C26H31ClN4O3.C2H6S.2C2H6/c27-21-6-3-18(4-7-21)23(26(33)34)31-15-11-20(16-31)25(32)30-13-9-17(10-14-30)22-8-5-19-2-1-12-28-24(19)29-22;1-3-2;2*1-2/h3-8,17,20,23H,1-2,9-16H2,(H,28,29)(H,33,34);1-2H3;2*1-2H3/t20-,23-;;;/m1.../s1
• InChIKey: UUXQUVLZCAEHID-QNPMOXIUSA-N
• XLogP: 6.98
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.29
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;ethane;methylsulfanylmethane?

The IUPAC name of (2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;ethane;methylsulfanylmethane (CID 142419107) is (2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;ethane;methylsulfanylmethane.

What is the SMILES notation for (2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;ethane;methylsulfanylmethane?

The canonical SMILES for (2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;ethane;methylsulfanylmethane is CC.CC.CSC.O=C(O)[C@@H](c1ccc(Cl)cc1)N1CC[C@@H](C(=O)N2CCC(c3ccc4c(n3)NCCC4)CC2)C1.

What is the InChIKey of (2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;ethane;methylsulfanylmethane?

The InChIKey is UUXQUVLZCAEHID-QNPMOXIUSA-N. The full InChI is InChI=1S/C26H31ClN4O3.C2H6S.2C2H6/c27-21-6-3-18(4-7-21)23(26(33)34)31-15-11-20(16-31)25(32)30-13-9-17(10-14-30)22-8-5-19-2-1-12-28-24(19)29-22;1-3-2;2*1-2/h3-8,17,20,23H,1-2,9-16H2,(H,28,29)(H,33,34);1-2H3;2*1-2H3/t20-,23-;;;/m1.../s1.

What are the key properties of (2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;ethane;methylsulfanylmethane?

(2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;ethane;methylsulfanylmethane has a molecular weight of 605.29 g/mol, XLogP of 6.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;ethane;methylsulfanylmethane is sourced from PubChem (CID 142419107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).