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

C37H39ClN6O5 — CID 156559477

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

(2S)-2-[[5-amino-4-[[4-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 156559477) has the molecular formula C37H39ClN6O5 and a molecular weight of 683.21 g/mol. Its IUPAC name is (2S)-2-[[5-amino-4-[[4-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-amino-4-[[4-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 156559477
• Molecular Formula: C37H39ClN6O5
• Molecular Weight: 683.21 g/mol
• Exact Mass: 682.27
• IUPAC Name: (2S)-2-[[5-amino-4-[[4-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: COc1cc(Cn2ncc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)cc5)c4Cl)cccc32)c(N)cc1CN[C@@H](CO)C(=O)O
• InChI: InChI=1S/C37H39ClN6O5/c1-49-34-15-25(31(39)14-24(34)17-41-32(21-45)37(47)48)20-44-33-7-3-5-28(30(33)19-42-44)29-6-2-4-27(36(29)38)23-10-8-22(9-11-23)16-40-18-26-12-13-35(46)43-26/h2-11,14-15,19,26,32,40-41,45H,12-13,16-18,20-21,39H2,1H3,(H,43,46)(H,47,48)/t26-,32-/m0/s1
• InChIKey: SSPMNUXTPKWWTC-IEWVHIKDSA-N
• XLogP: 4.57
• TPSA: 163.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.21
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[5-amino-4-[[4-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid (CID 156559477) is (2S)-2-[[5-amino-4-[[4-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid.

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

The canonical SMILES for (2S)-2-[[5-amino-4-[[4-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid is COc1cc(Cn2ncc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)cc5)c4Cl)cccc32)c(N)cc1CN[C@@H](CO)C(=O)O.

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

The InChIKey is SSPMNUXTPKWWTC-IEWVHIKDSA-N. The full InChI is InChI=1S/C37H39ClN6O5/c1-49-34-15-25(31(39)14-24(34)17-41-32(21-45)37(47)48)20-44-33-7-3-5-28(30(33)19-42-44)29-6-2-4-27(36(29)38)23-10-8-22(9-11-23)16-40-18-26-12-13-35(46)43-26/h2-11,14-15,19,26,32,40-41,45H,12-13,16-18,20-21,39H2,1H3,(H,43,46)(H,47,48)/t26-,32-/m0/s1.

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

(2S)-2-[[5-amino-4-[[4-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 683.21 g/mol, XLogP of 4.57, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-amino-4-[[4-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 156559477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).