methyl (2S,3S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate

C29H38N4O5 — CID 135610975

IUPACmethyl (2S,3S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cc(-c2nc3cc(C)c(C)cc3[nH]2)ccc1O)C(=O)OC
InChIInChI=1S/C29H38N4O5/c1-8-16(4)25(29(37)38-7)33-28(36)23(11-15(2)3)32-27(35)20-14-19(9-10-24(20)34)26-30-21-12-17(5)18(6)13-22(21)31-26/h9-10,12-16,23,25,34H,8,11H2,1-7H3,(H,30,31)(H,32,35)(H,33,36)/t16-,23-,25-/m0/s1
InChIKeyATTFTEBGKPAXMR-KXXXHFJOSA-N
MW522.65 g/mol
LogP4.40
Rot. Bonds10

About methyl (2S,3S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate

methyl (2S,3S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate (PubChem CID 135610975) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate
PubChem CID135610975
Molecular FormulaC29H38N4O5
Molecular Weight522.65 g/mol
Exact Mass522.28
IUPAC Namemethyl (2S,3S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cc(-c2nc3cc(C)c(C)cc3[nH]2)ccc1O)C(=O)OC
InChIInChI=1S/C29H38N4O5/c1-8-16(4)25(29(37)38-7)33-28(36)23(11-15(2)3)32-27(35)20-14-19(9-10-24(20)34)26-30-21-12-17(5)18(6)13-22(21)31-26/h9-10,12-16,23,25,34H,8,11H2,1-7H3,(H,30,31)(H,32,35)(H,33,36)/t16-,23-,25-/m0/s1
InChIKeyATTFTEBGKPAXMR-KXXXHFJOSA-N
XLogP4.40
TPSA133.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate (CID 135610975) is methyl (2S,3S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cc(-c2nc3cc(C)c(C)cc3[nH]2)ccc1O)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate?
The InChIKey is ATTFTEBGKPAXMR-KXXXHFJOSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-8-16(4)25(29(37)38-7)33-28(36)23(11-15(2)3)32-27(35)20-14-19(9-10-24(20)34)26-30-21-12-17(5)18(6)13-22(21)31-26/h9-10,12-16,23,25,34H,8,11H2,1-7H3,(H,30,31)(H,32,35)(H,33,36)/t16-,23-,25-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate has a molecular weight of 522.65 g/mol, XLogP of 4.40, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[(2S)-2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 135610975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).