(2S)-2-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]benzoyl]amino]pentanedioic acid

C28H26ClN7O7 — CID 166626330

About (2S)-2-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]benzoyl]amino]pentanedioic acid (PubChem CID 166626330) has the molecular formula C28H26ClN7O7 and a molecular weight of 608.01 g/mol. Its IUPAC name is (2S)-2-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]benzoyl]amino]pentanedioic acid
• PubChem CID: 166626330
• Molecular Formula: C28H26ClN7O7
• Molecular Weight: 608.01 g/mol
• Exact Mass: 607.16
• IUPAC Name: (2S)-2-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]benzoyl]amino]pentanedioic acid
• SMILES: Cn1c(Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
• InChI: InChI=1S/C28H26ClN7O7/c1-34-22-23(35(2)28(43)36(25(22)40)13-16-12-17-18(29)4-3-5-19(17)30-16)33-27(34)31-15-8-6-14(7-9-15)24(39)32-20(26(41)42)10-11-21(37)38/h3-9,12,20,30H,10-11,13H2,1-2H3,(H,31,33)(H,32,39)(H,37,38)(H,41,42)/t20-/m0/s1
• InChIKey: LGCVZTAPKMDJBU-FQEVSTJZSA-N
• XLogP: 2.41
• TPSA: 193.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.01
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]benzoyl]amino]pentanedioic acid (CID 166626330) is (2S)-2-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]benzoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]benzoyl]amino]pentanedioic acid is Cn1c(Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.

What is the InChIKey of (2S)-2-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]benzoyl]amino]pentanedioic acid?

The InChIKey is LGCVZTAPKMDJBU-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H26ClN7O7/c1-34-22-23(35(2)28(43)36(25(22)40)13-16-12-17-18(29)4-3-5-19(17)30-16)33-27(34)31-15-8-6-14(7-9-15)24(39)32-20(26(41)42)10-11-21(37)38/h3-9,12,20,30H,10-11,13H2,1-2H3,(H,31,33)(H,32,39)(H,37,38)(H,41,42)/t20-/m0/s1.

What are the key properties of (2S)-2-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]benzoyl]amino]pentanedioic acid?

(2S)-2-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]benzoyl]amino]pentanedioic acid has a molecular weight of 608.01 g/mol, XLogP of 2.41, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 166626330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).