methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoate

C28H35N5O6 — CID 135610977

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoate (PubChem CID 135610977) has the molecular formula C28H35N5O6 and a molecular weight of 537.62 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoate
• PubChem CID: 135610977
• Molecular Formula: C28H35N5O6
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.26
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c1cc(-c2nc3cc(C)c(C)cc3[nH]2)ccc1O)C(C)C
• InChI: InChI=1S/C28H35N5O6/c1-13(2)23(27(37)30-17(6)28(38)39-7)33-25(35)16(5)29-26(36)19-12-18(8-9-22(19)34)24-31-20-10-14(3)15(4)11-21(20)32-24/h8-13,16-17,23,34H,1-7H3,(H,29,36)(H,30,37)(H,31,32)(H,33,35)/t16-,17-,23-/m0/s1
• InChIKey: DLWXHZPKQAGYLL-QQMNAOGKSA-N
• XLogP: 2.49
• TPSA: 162.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoate (CID 135610977) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c1cc(-c2nc3cc(C)c(C)cc3[nH]2)ccc1O)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoate?

The InChIKey is DLWXHZPKQAGYLL-QQMNAOGKSA-N. The full InChI is InChI=1S/C28H35N5O6/c1-13(2)23(27(37)30-17(6)28(38)39-7)33-25(35)16(5)29-26(36)19-12-18(8-9-22(19)34)24-31-20-10-14(3)15(4)11-21(20)32-24/h8-13,16-17,23,34H,1-7H3,(H,29,36)(H,30,37)(H,31,32)(H,33,35)/t16-,17-,23-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoate?

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoate has a molecular weight of 537.62 g/mol, XLogP of 2.49, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoate is sourced from PubChem (CID 135610977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).