(2S)-2-[[4-[2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfanylmethyl]-3-propan-2-ylsulfonylpropanoyl]benzoyl]amino]pentanediamide

C27H43N3O7S2 — CID 146228293

IUPAC(2S)-2-[[4-[2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfanylmethyl]-3-propan-2-ylsulfonylpropanoyl]benzoyl]amino]pentanediamide
SMILESCC(C)S(=O)(=O)CC(CSC(C)(C)COC(C)(C)C)C(=O)c1ccc(C(=O)N[C@@H](CCC(N)=O)C(N)=O)cc1
InChIInChI=1S/C27H43N3O7S2/c1-17(2)39(35,36)15-20(14-38-27(6,7)16-37-26(3,4)5)23(32)18-8-10-19(11-9-18)25(34)30-21(24(29)33)12-13-22(28)31/h8-11,17,20-21H,12-16H2,1-7H3,(H2,28,31)(H2,29,33)(H,30,34)/t20?,21-/m0/s1
InChIKeyNWBSESIXSIASQX-LBAQZLPGSA-N
MW585.79 g/mol
LogP2.48
Rot. Bonds16

About (2S)-2-[[4-[2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfanylmethyl]-3-propan-2-ylsulfonylpropanoyl]benzoyl]amino]pentanediamide

(2S)-2-[[4-[2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfanylmethyl]-3-propan-2-ylsulfonylpropanoyl]benzoyl]amino]pentanediamide (PubChem CID 146228293) has the molecular formula C27H43N3O7S2 and a molecular weight of 585.79 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfanylmethyl]-3-propan-2-ylsulfonylpropanoyl]benzoyl]amino]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[4-[2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfanylmethyl]-3-propan-2-ylsulfonylpropanoyl]benzoyl]amino]pentanediamide
PubChem CID146228293
Molecular FormulaC27H43N3O7S2
Molecular Weight585.79 g/mol
Exact Mass585.25
IUPAC Name(2S)-2-[[4-[2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfanylmethyl]-3-propan-2-ylsulfonylpropanoyl]benzoyl]amino]pentanediamide
SMILESCC(C)S(=O)(=O)CC(CSC(C)(C)COC(C)(C)C)C(=O)c1ccc(C(=O)N[C@@H](CCC(N)=O)C(N)=O)cc1
InChIInChI=1S/C27H43N3O7S2/c1-17(2)39(35,36)15-20(14-38-27(6,7)16-37-26(3,4)5)23(32)18-8-10-19(11-9-18)25(34)30-21(24(29)33)12-13-22(28)31/h8-11,17,20-21H,12-16H2,1-7H3,(H2,28,31)(H2,29,33)(H,30,34)/t20?,21-/m0/s1
InChIKeyNWBSESIXSIASQX-LBAQZLPGSA-N
XLogP2.48
TPSA175.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.79
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[4-[2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfanylmethyl]-3-propan-2-ylsulfonylpropanoyl]benzoyl]amino]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfanylmethyl]-3-propan-2-ylsulfonylpropanoyl]benzoyl]amino]pentanediamide?
The IUPAC name of (2S)-2-[[4-[2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfanylmethyl]-3-propan-2-ylsulfonylpropanoyl]benzoyl]amino]pentanediamide (CID 146228293) is (2S)-2-[[4-[2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfanylmethyl]-3-propan-2-ylsulfonylpropanoyl]benzoyl]amino]pentanediamide.
What is the SMILES notation for (2S)-2-[[4-[2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfanylmethyl]-3-propan-2-ylsulfonylpropanoyl]benzoyl]amino]pentanediamide?
The canonical SMILES for (2S)-2-[[4-[2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfanylmethyl]-3-propan-2-ylsulfonylpropanoyl]benzoyl]amino]pentanediamide is CC(C)S(=O)(=O)CC(CSC(C)(C)COC(C)(C)C)C(=O)c1ccc(C(=O)N[C@@H](CCC(N)=O)C(N)=O)cc1.
What is the InChIKey of (2S)-2-[[4-[2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfanylmethyl]-3-propan-2-ylsulfonylpropanoyl]benzoyl]amino]pentanediamide?
The InChIKey is NWBSESIXSIASQX-LBAQZLPGSA-N. The full InChI is InChI=1S/C27H43N3O7S2/c1-17(2)39(35,36)15-20(14-38-27(6,7)16-37-26(3,4)5)23(32)18-8-10-19(11-9-18)25(34)30-21(24(29)33)12-13-22(28)31/h8-11,17,20-21H,12-16H2,1-7H3,(H2,28,31)(H2,29,33)(H,30,34)/t20?,21-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfanylmethyl]-3-propan-2-ylsulfonylpropanoyl]benzoyl]amino]pentanediamide?
(2S)-2-[[4-[2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfanylmethyl]-3-propan-2-ylsulfonylpropanoyl]benzoyl]amino]pentanediamide has a molecular weight of 585.79 g/mol, XLogP of 2.48, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfanylmethyl]-3-propan-2-ylsulfonylpropanoyl]benzoyl]amino]pentanediamide is sourced from PubChem (CID 146228293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).