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

C38H40Cl2N6O7 — CID 162355063

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

(3R)-4-[[6-[[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]benzoyl]amino]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 162355063) has the molecular formula C38H40Cl2N6O7 and a molecular weight of 763.68 g/mol. Its IUPAC name is (3R)-4-[[6-[[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]benzoyl]amino]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[[6-[[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]benzoyl]amino]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 162355063
• Molecular Formula: C38H40Cl2N6O7
• Molecular Weight: 763.68 g/mol
• Exact Mass: 762.23
• IUPAC Name: (3R)-4-[[6-[[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]benzoyl]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]1CCC(=O)N1
• InChI: InChI=1S/C38H40Cl2N6O7/c1-52-37-22(18-42-19-23-9-13-33(48)44-23)14-30(39)38(46-37)53-31-11-10-26-25(4-2-5-27(26)31)28-6-3-7-29(35(28)40)36(51)45-32-12-8-21(17-43-32)16-41-20-24(47)15-34(49)50/h2-8,12,14,17,23-24,31,41-42,47H,9-11,13,15-16,18-20H2,1H3,(H,44,48)(H,49,50)(H,43,45,51)/t23-,24+,31-/m0/s1
• InChIKey: TYOQYGBMUWAGBZ-JLELKNTQSA-N
• XLogP: 5.07
• TPSA: 184.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.68
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (3R)-4-[[6-[[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]benzoyl]amino]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 162355063) is (3R)-4-[[6-[[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]benzoyl]amino]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

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

The canonical SMILES for (3R)-4-[[6-[[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]benzoyl]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]1CCC(=O)N1.

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

The InChIKey is TYOQYGBMUWAGBZ-JLELKNTQSA-N. The full InChI is InChI=1S/C38H40Cl2N6O7/c1-52-37-22(18-42-19-23-9-13-33(48)44-23)14-30(39)38(46-37)53-31-11-10-26-25(4-2-5-27(26)31)28-6-3-7-29(35(28)40)36(51)45-32-12-8-21(17-43-32)16-41-20-24(47)15-34(49)50/h2-8,12,14,17,23-24,31,41-42,47H,9-11,13,15-16,18-20H2,1H3,(H,44,48)(H,49,50)(H,43,45,51)/t23-,24+,31-/m0/s1.

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

(3R)-4-[[6-[[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]benzoyl]amino]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 763.68 g/mol, XLogP of 5.07, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[[6-[[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]benzoyl]amino]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 162355063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).