(2S)-1-[[6-[[3-[3-[[7-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid

C₄₇H₅₀Cl₂N₆O₆ — CID 168855363

About (2S)-1-[[6-[[3-[3-[[7-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[6-[[3-[3-[[7-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid (PubChem CID 168855363) has the molecular formula C₄₇H₅₀Cl₂N₆O₆ and a molecular weight of 865.86 g/mol. Its IUPAC name is (2S)-1-[[6-[[3-[3-[[7-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[6-[[3-[3-[[7-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 168855363
• Molecular Formula: C₄₇H₅₀Cl₂N₆O₆
• Molecular Weight: 865.86 g/mol
• Exact Mass: 864.32
• IUPAC Name: (2S)-1-[[6-[[3-[3-[[7-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
• SMILES: O=C(Nc1cccc(-c2cccc(NC(=O)c3cc(C4CC4)c(CN4CCCC[C@H]4C(=O)O)cn3)c2Cl)c1Cl)c1cc2c(cn1)CN(CCC13CCC(C(=O)O)(CC1)C3)CC2
• InChI: InChI=1S/C47H50Cl2N6O6/c48-40-32(33-6-4-8-36(41(33)49)53-43(57)38-22-34(28-10-11-28)31(24-51-38)26-55-18-2-1-9-39(55)44(58)59)5-3-7-35(40)52-42(56)37-21-29-12-19-54(25-30(29)23-50-37)20-17-46-13-15-47(27-46,16-14-46)45(60)61/h3-8,21-24,28,39H,1-2,9-20,25-27H2,(H,52,56)(H,53,57)(H,58,59)(H,60,61)/t39-,46?,47?/m0/s1
• InChIKey: BKTXDNIKHDSNDI-DZPPZSRJSA-N
• XLogP: 9.05
• TPSA: 165.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.86
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-[[3-[3-[[7-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[6-[[3-[3-[[7-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid (CID 168855363) is (2S)-1-[[6-[[3-[3-[[7-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[6-[[3-[3-[[7-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[6-[[3-[3-[[7-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid is O=C(Nc1cccc(-c2cccc(NC(=O)c3cc(C4CC4)c(CN4CCCC[C@H]4C(=O)O)cn3)c2Cl)c1Cl)c1cc2c(cn1)CN(CCC13CCC(C(=O)O)(CC1)C3)CC2.

What is the InChIKey of (2S)-1-[[6-[[3-[3-[[7-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is BKTXDNIKHDSNDI-DZPPZSRJSA-N. The full InChI is InChI=1S/C47H50Cl2N6O6/c48-40-32(33-6-4-8-36(41(33)49)53-43(57)38-22-34(28-10-11-28)31(24-51-38)26-55-18-2-1-9-39(55)44(58)59)5-3-7-35(40)52-42(56)37-21-29-12-19-54(25-30(29)23-50-37)20-17-46-13-15-47(27-46,16-14-46)45(60)61/h3-8,21-24,28,39H,1-2,9-20,25-27H2,(H,52,56)(H,53,57)(H,58,59)(H,60,61)/t39-,46?,47?/m0/s1.

What are the key properties of (2S)-1-[[6-[[3-[3-[[7-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[6-[[3-[3-[[7-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 865.86 g/mol, XLogP of 9.05, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[6-[[3-[3-[[7-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 168855363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168855363 — identifiers, structure, computed properties (public domain)

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