(2S)-2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid

C37H40ClN5O5 — CID 118394647

About (2S)-2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 118394647) has the molecular formula C37H40ClN5O5 and a molecular weight of 670.21 g/mol. Its IUPAC name is (2S)-2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 118394647
• Molecular Formula: C37H40ClN5O5
• Molecular Weight: 670.21 g/mol
• Exact Mass: 669.27
• IUPAC Name: (2S)-2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
• SMILES: Cc1cc(OCCCc2c(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
• InChI: InChI=1S/C37H40ClN5O5/c1-21-17-26(18-22(2)33(21)38)48-16-10-15-28-27-13-9-14-29(32-23(3)42-43(5)24(32)4)34(27)41-35(28)36(45)39-20-31(44)40-30(37(46)47)19-25-11-7-6-8-12-25/h6-9,11-14,17-18,30,41H,10,15-16,19-20H2,1-5H3,(H,39,45)(H,40,44)(H,46,47)/t30-/m0/s1
• InChIKey: HQMNYZSQLNHIIH-PMERELPUSA-N
• XLogP: 6.01
• TPSA: 138.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.21
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 118394647) is (2S)-2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid is Cc1cc(OCCCc2c(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl.

What is the InChIKey of (2S)-2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The InChIKey is HQMNYZSQLNHIIH-PMERELPUSA-N. The full InChI is InChI=1S/C37H40ClN5O5/c1-21-17-26(18-22(2)33(21)38)48-16-10-15-28-27-13-9-14-29(32-23(3)42-43(5)24(32)4)34(27)41-35(28)36(45)39-20-31(44)40-30(37(46)47)19-25-11-7-6-8-12-25/h6-9,11-14,17-18,30,41H,10,15-16,19-20H2,1-5H3,(H,39,45)(H,40,44)(H,46,47)/t30-/m0/s1.

What are the key properties of (2S)-2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 670.21 g/mol, XLogP of 6.01, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 118394647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).