(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-diethyl-N'-(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-(2-methylpropyl)-N',N'-bis(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide

C85H109N13O15S3 — CID 161245111

About (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-diethyl-N'-(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-(2-methylpropyl)-N',N'-bis(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide

(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-diethyl-N'-(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-(2-methylpropyl)-N',N'-bis(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide (PubChem CID 161245111) has the molecular formula C85H109N13O15S3 and a molecular weight of 1649.08 g/mol. Its IUPAC name is (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-diethyl-N'-(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-(2-methylpropyl)-N',N'-bis(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide.

Molecular Properties

• Compound Name: (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-diethyl-N'-(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-(2-methylpropyl)-N',N'-bis(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide
• PubChem CID: 161245111
• Molecular Formula: C85H109N13O15S3
• Molecular Weight: 1649.08 g/mol
• Exact Mass: 1647.73
• IUPAC Name: (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-diethyl-N'-(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-(2-methylpropyl)-N',N'-bis(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide
• SMILES: CC(C)CN(C)C(=O)[C@H](CC(=O)N(Cc1ccccn1)Cc1ccccn1)NS(=O)(=O)c1ccc2occc2c1.CC(C)CN(Cc1ccccn1)C(=O)C[C@H](NS(=O)(=O)c1ccc2occc2c1)C(=O)N(CC(C)C)CC(C)C.CCN(CC)C(=O)[C@H](CC(=O)N(Cc1ccccn1)CC(C)C)NS(=O)(=O)c1ccc2occc2c1
• InChI: InChI=1S/C30H42N4O5S.C29H33N5O5S.C26H34N4O5S/c1-21(2)17-33(20-25-9-7-8-13-31-25)29(35)16-27(30(36)34(18-22(3)4)19-23(5)6)32-40(37,38)26-10-11-28-24(15-26)12-14-39-28;1-21(2)18-33(3)29(36)26(32-40(37,38)25-10-11-27-22(16-25)12-15-39-27)17-28(35)34(19-23-8-4-6-13-30-23)20-24-9-5-7-14-31-24;1-5-29(6-2)26(32)23(28-36(33,34)22-10-11-24-20(15-22)12-14-35-24)16-25(31)30(17-19(3)4)18-21-9-7-8-13-27-21/h7-15,21-23,27,32H,16-20H2,1-6H3;4-16,21,26,32H,17-20H2,1-3H3;7-15,19,23,28H,5-6,16-18H2,1-4H3/t27-;26-;23-/m000/s1
• InChIKey: VANLFXJAAKNUJA-PPJZNKAASA-N
• XLogP: 11.71
• TPSA: 351.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 38
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1649.08
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-diethyl-N'-(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-(2-methylpropyl)-N',N'-bis(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide?

The IUPAC name of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-diethyl-N'-(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-(2-methylpropyl)-N',N'-bis(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide (CID 161245111) is (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-diethyl-N'-(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-(2-methylpropyl)-N',N'-bis(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide.

What is the SMILES notation for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-diethyl-N'-(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-(2-methylpropyl)-N',N'-bis(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide?

The canonical SMILES for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-diethyl-N'-(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-(2-methylpropyl)-N',N'-bis(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide is CC(C)CN(C)C(=O)[C@H](CC(=O)N(Cc1ccccn1)Cc1ccccn1)NS(=O)(=O)c1ccc2occc2c1.CC(C)CN(Cc1ccccn1)C(=O)C[C@H](NS(=O)(=O)c1ccc2occc2c1)C(=O)N(CC(C)C)CC(C)C.CCN(CC)C(=O)[C@H](CC(=O)N(Cc1ccccn1)CC(C)C)NS(=O)(=O)c1ccc2occc2c1.

What is the InChIKey of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-diethyl-N'-(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-(2-methylpropyl)-N',N'-bis(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide?

The InChIKey is VANLFXJAAKNUJA-PPJZNKAASA-N. The full InChI is InChI=1S/C30H42N4O5S.C29H33N5O5S.C26H34N4O5S/c1-21(2)17-33(20-25-9-7-8-13-31-25)29(35)16-27(30(36)34(18-22(3)4)19-23(5)6)32-40(37,38)26-10-11-28-24(15-26)12-14-39-28;1-21(2)18-33(3)29(36)26(32-40(37,38)25-10-11-27-22(16-25)12-15-39-27)17-28(35)34(19-23-8-4-6-13-30-23)20-24-9-5-7-14-31-24;1-5-29(6-2)26(32)23(28-36(33,34)22-10-11-24-20(15-22)12-14-35-24)16-25(31)30(17-19(3)4)18-21-9-7-8-13-27-21/h7-15,21-23,27,32H,16-20H2,1-6H3;4-16,21,26,32H,17-20H2,1-3H3;7-15,19,23,28H,5-6,16-18H2,1-4H3/t27-;26-;23-/m000/s1.

What are the key properties of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-diethyl-N'-(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-(2-methylpropyl)-N',N'-bis(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide?

(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-diethyl-N'-(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-(2-methylpropyl)-N',N'-bis(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide has a molecular weight of 1649.08 g/mol, XLogP of 11.71, 38 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-diethyl-N'-(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-(2-methylpropyl)-N',N'-bis(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide is sourced from PubChem (CID 161245111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).