(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)pentanediamide

C29H42N4O5S2 — CID 155119611

IUPAC(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)pentanediamide
SMILESCC(C)CN(Cc1cncs1)C(=O)CC[C@H](NS(=O)(=O)c1ccc2occc2c1)C(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C29H42N4O5S2/c1-20(2)15-32(18-24-14-30-19-39-24)28(34)10-8-26(29(35)33(16-21(3)4)17-22(5)6)31-40(36,37)25-7-9-27-23(13-25)11-12-38-27/h7,9,11-14,19-22,26,31H,8,10,15-18H2,1-6H3/t26-/m0/s1
InChIKeyCVAYGTLTFIFDCL-SANMLTNESA-N
MW590.81 g/mol
LogP5.14
Rot. Bonds15

About (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)pentanediamide

(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)pentanediamide (PubChem CID 155119611) has the molecular formula C29H42N4O5S2 and a molecular weight of 590.81 g/mol. Its IUPAC name is (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)pentanediamide.

Molecular Properties

Compound Name(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)pentanediamide
PubChem CID155119611
Molecular FormulaC29H42N4O5S2
Molecular Weight590.81 g/mol
Exact Mass590.26
IUPAC Name(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)pentanediamide
SMILESCC(C)CN(Cc1cncs1)C(=O)CC[C@H](NS(=O)(=O)c1ccc2occc2c1)C(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C29H42N4O5S2/c1-20(2)15-32(18-24-14-30-19-39-24)28(34)10-8-26(29(35)33(16-21(3)4)17-22(5)6)31-40(36,37)25-7-9-27-23(13-25)11-12-38-27/h7,9,11-14,19-22,26,31H,8,10,15-18H2,1-6H3/t26-/m0/s1
InChIKeyCVAYGTLTFIFDCL-SANMLTNESA-N
XLogP5.14
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.81
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)pentanediamide?
The IUPAC name of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)pentanediamide (CID 155119611) is (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)pentanediamide.
What is the SMILES notation for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)pentanediamide?
The canonical SMILES for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)pentanediamide is CC(C)CN(Cc1cncs1)C(=O)CC[C@H](NS(=O)(=O)c1ccc2occc2c1)C(=O)N(CC(C)C)CC(C)C.
What is the InChIKey of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)pentanediamide?
The InChIKey is CVAYGTLTFIFDCL-SANMLTNESA-N. The full InChI is InChI=1S/C29H42N4O5S2/c1-20(2)15-32(18-24-14-30-19-39-24)28(34)10-8-26(29(35)33(16-21(3)4)17-22(5)6)31-40(36,37)25-7-9-27-23(13-25)11-12-38-27/h7,9,11-14,19-22,26,31H,8,10,15-18H2,1-6H3/t26-/m0/s1.
What are the key properties of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)pentanediamide?
(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)pentanediamide has a molecular weight of 590.81 g/mol, XLogP of 5.14, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)pentanediamide is sourced from PubChem (CID 155119611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).