(2S)-2-[[3-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyanophenyl]methylamino]-3-hydroxypropanoic acid

C37H34Cl2N6O4 — CID 167200479

About (2S)-2-[[3-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyanophenyl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[3-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyanophenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 167200479) has the molecular formula C37H34Cl2N6O4 and a molecular weight of 697.62 g/mol. Its IUPAC name is (2S)-2-[[3-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyanophenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyanophenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 167200479
• Molecular Formula: C37H34Cl2N6O4
• Molecular Weight: 697.62 g/mol
• Exact Mass: 696.20
• IUPAC Name: (2S)-2-[[3-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyanophenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: N#Cc1cc(CN[C@@H](CO)C(=O)O)cc(Cl)c1Cn1ncc2c(-c3cccc(-c4ccc(CNCC5CCC(=O)N5)cc4)c3Cl)cccc21
• InChI: InChI=1S/C37H34Cl2N6O4/c38-32-14-23(17-42-33(21-46)37(48)49)13-25(15-40)31(32)20-45-34-6-2-4-28(30(34)19-43-45)29-5-1-3-27(36(29)39)24-9-7-22(8-10-24)16-41-18-26-11-12-35(47)44-26/h1-10,13-14,19,26,33,41-42,46H,11-12,16-18,20-21H2,(H,44,47)(H,48,49)/t26?,33-/m0/s1
• InChIKey: HGSYZPGRQWXTQO-VKPSHWPRSA-N
• XLogP: 5.50
• TPSA: 152.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.62
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyanophenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[3-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyanophenyl]methylamino]-3-hydroxypropanoic acid (CID 167200479) is (2S)-2-[[3-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyanophenyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[3-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyanophenyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[3-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyanophenyl]methylamino]-3-hydroxypropanoic acid is N#Cc1cc(CN[C@@H](CO)C(=O)O)cc(Cl)c1Cn1ncc2c(-c3cccc(-c4ccc(CNCC5CCC(=O)N5)cc4)c3Cl)cccc21.

What is the InChIKey of (2S)-2-[[3-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyanophenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is HGSYZPGRQWXTQO-VKPSHWPRSA-N. The full InChI is InChI=1S/C37H34Cl2N6O4/c38-32-14-23(17-42-33(21-46)37(48)49)13-25(15-40)31(32)20-45-34-6-2-4-28(30(34)19-43-45)29-5-1-3-27(36(29)39)24-9-7-22(8-10-24)16-41-18-26-11-12-35(47)44-26/h1-10,13-14,19,26,33,41-42,46H,11-12,16-18,20-21H2,(H,44,47)(H,48,49)/t26?,33-/m0/s1.

What are the key properties of (2S)-2-[[3-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyanophenyl]methylamino]-3-hydroxypropanoic acid?

(2S)-2-[[3-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyanophenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 697.62 g/mol, XLogP of 5.50, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyanophenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 167200479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).