(2S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[7-[(2R)-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid

C40H42Cl2N6O5 — CID 166901397

About (2S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[7-[(2R)-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[7-[(2R)-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid (PubChem CID 166901397) has the molecular formula C40H42Cl2N6O5 and a molecular weight of 757.72 g/mol. Its IUPAC name is (2S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[7-[(2R)-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[7-[(2R)-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 166901397
• Molecular Formula: C40H42Cl2N6O5
• Molecular Weight: 757.72 g/mol
• Exact Mass: 756.26
• IUPAC Name: (2S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[7-[(2R)-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
• SMILES: C[C@@H](O)CN1CCc2cc(C(=O)Nc3cccc(-c4cccc(NC(=O)c5cc(C6CC6)c(CN6CCCC[C@H]6C(=O)O)cn5)c4Cl)c3Cl)ncc2C1
• InChI: InChI=1S/C40H42Cl2N6O5/c1-23(49)20-47-15-13-25-16-33(43-18-26(25)21-47)38(50)45-31-8-4-6-28(36(31)41)29-7-5-9-32(37(29)42)46-39(51)34-17-30(24-11-12-24)27(19-44-34)22-48-14-3-2-10-35(48)40(52)53/h4-9,16-19,23-24,35,49H,2-3,10-15,20-22H2,1H3,(H,45,50)(H,46,51)(H,52,53)/t23-,35+/m1/s1
• InChIKey: JXSMYBYHPRODEX-LUWBXXKHSA-N
• XLogP: 7.01
• TPSA: 147.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.72
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[7-[(2R)-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[7-[(2R)-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid (CID 166901397) is (2S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[7-[(2R)-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[7-[(2R)-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[7-[(2R)-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid is C[C@@H](O)CN1CCc2cc(C(=O)Nc3cccc(-c4cccc(NC(=O)c5cc(C6CC6)c(CN6CCCC[C@H]6C(=O)O)cn5)c4Cl)c3Cl)ncc2C1.

What is the InChIKey of (2S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[7-[(2R)-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is JXSMYBYHPRODEX-LUWBXXKHSA-N. The full InChI is InChI=1S/C40H42Cl2N6O5/c1-23(49)20-47-15-13-25-16-33(43-18-26(25)21-47)38(50)45-31-8-4-6-28(36(31)41)29-7-5-9-32(37(29)42)46-39(51)34-17-30(24-11-12-24)27(19-44-34)22-48-14-3-2-10-35(48)40(52)53/h4-9,16-19,23-24,35,49H,2-3,10-15,20-22H2,1H3,(H,45,50)(H,46,51)(H,52,53)/t23-,35+/m1/s1.

What are the key properties of (2S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[7-[(2R)-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[7-[(2R)-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 757.72 g/mol, XLogP of 7.01, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[7-[(2R)-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 166901397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).