1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione

C26H35N5O5 — CID 110163048

IUPAC1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CN(C(=O)CCCn3c(C(C)C)nc4ccccc43)C[C@H](O)C[C@]2(C)O)c(=O)[nH]c1=O
InChIInChI=1S/C26H35N5O5/c1-16(2)23-27-19-8-5-6-9-20(19)30(23)11-7-10-22(33)29-14-18(32)12-26(4,36)21(15-29)31-13-17(3)24(34)28-25(31)35/h5-6,8-9,13,16,18,21,32,36H,7,10-12,14-15H2,1-4H3,(H,28,34,35)/t18-,21+,26+/m1/s1
InChIKeyWLLIZTNOVASOCT-JDITYXQVSA-N
MW497.60 g/mol
LogP1.68
Rot. Bonds6

About 1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione

1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 110163048) has the molecular formula C26H35N5O5 and a molecular weight of 497.60 g/mol. Its IUPAC name is 1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione
PubChem CID110163048
Molecular FormulaC26H35N5O5
Molecular Weight497.60 g/mol
Exact Mass497.26
IUPAC Name1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CN(C(=O)CCCn3c(C(C)C)nc4ccccc43)C[C@H](O)C[C@]2(C)O)c(=O)[nH]c1=O
InChIInChI=1S/C26H35N5O5/c1-16(2)23-27-19-8-5-6-9-20(19)30(23)11-7-10-22(33)29-14-18(32)12-26(4,36)21(15-29)31-13-17(3)24(34)28-25(31)35/h5-6,8-9,13,16,18,21,32,36H,7,10-12,14-15H2,1-4H3,(H,28,34,35)/t18-,21+,26+/m1/s1
InChIKeyWLLIZTNOVASOCT-JDITYXQVSA-N
XLogP1.68
TPSA133.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione (CID 110163048) is 1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2CN(C(=O)CCCn3c(C(C)C)nc4ccccc43)C[C@H](O)C[C@]2(C)O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is WLLIZTNOVASOCT-JDITYXQVSA-N. The full InChI is InChI=1S/C26H35N5O5/c1-16(2)23-27-19-8-5-6-9-20(19)30(23)11-7-10-22(33)29-14-18(32)12-26(4,36)21(15-29)31-13-17(3)24(34)28-25(31)35/h5-6,8-9,13,16,18,21,32,36H,7,10-12,14-15H2,1-4H3,(H,28,34,35)/t18-,21+,26+/m1/s1.
What are the key properties of 1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione?
1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 497.60 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 110163048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).