(3R)-4-[[6-[[3-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

C37H39Cl2N5O9 — CID 162354956

About (3R)-4-[[6-[[3-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

(3R)-4-[[6-[[3-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 162354956) has the molecular formula C37H39Cl2N5O9 and a molecular weight of 768.65 g/mol. Its IUPAC name is (3R)-4-[[6-[[3-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[[6-[[3-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 162354956
• Molecular Formula: C37H39Cl2N5O9
• Molecular Weight: 768.65 g/mol
• Exact Mass: 767.21
• IUPAC Name: (3R)-4-[[6-[[3-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• SMILES: COc1nc(O[C@H]2CCc3c(-c4cccc(C(=O)Nc5ccc(CNC[C@H](O)CC(=O)O)cn5)c4Cl)cccc32)c(Cl)cc1CNC[C@@H](O)CC(=O)O
• InChI: InChI=1S/C37H39Cl2N5O9/c1-52-36-21(17-41-19-23(46)14-33(49)50)12-29(38)37(44-36)53-30-10-9-25-24(4-2-5-26(25)30)27-6-3-7-28(34(27)39)35(51)43-31-11-8-20(16-42-31)15-40-18-22(45)13-32(47)48/h2-8,11-12,16,22-23,30,40-41,45-46H,9-10,13-15,17-19H2,1H3,(H,47,48)(H,49,50)(H,42,43,51)/t22-,23+,30+/m1/s1
• InChIKey: JVFCGALXXROXQD-HFZPWKHCSA-N
• XLogP: 4.63
• TPSA: 212.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.65
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[6-[[3-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of (3R)-4-[[6-[[3-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 162354956) is (3R)-4-[[6-[[3-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (3R)-4-[[6-[[3-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (3R)-4-[[6-[[3-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is COc1nc(O[C@H]2CCc3c(-c4cccc(C(=O)Nc5ccc(CNC[C@H](O)CC(=O)O)cn5)c4Cl)cccc32)c(Cl)cc1CNC[C@@H](O)CC(=O)O.

What is the InChIKey of (3R)-4-[[6-[[3-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is JVFCGALXXROXQD-HFZPWKHCSA-N. The full InChI is InChI=1S/C37H39Cl2N5O9/c1-52-36-21(17-41-19-23(46)14-33(49)50)12-29(38)37(44-36)53-30-10-9-25-24(4-2-5-26(25)30)27-6-3-7-28(34(27)39)35(51)43-31-11-8-20(16-42-31)15-40-18-22(45)13-32(47)48/h2-8,11-12,16,22-23,30,40-41,45-46H,9-10,13-15,17-19H2,1H3,(H,47,48)(H,49,50)(H,42,43,51)/t22-,23+,30+/m1/s1.

What are the key properties of (3R)-4-[[6-[[3-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

(3R)-4-[[6-[[3-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 768.65 g/mol, XLogP of 4.63, 18 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[[6-[[3-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 162354956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).