(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N,N,N'-tris(2-methylpropyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]butanediamide;2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-2-methyl-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide

C115H170N16O18S6 — CID 160551553

IUPAC(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N,N,N'-tris(2-methylpropyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]butanediamide;2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-2-methyl-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide
SMILESCC(C)C[C@@H](C(=O)N(CC(C)C)CC(C)C)N(Cc1cncn1CC(C)C)S(=O)(=O)c1ccc2occc2c1.CCn1cncc1CN(C(C)(C)C(=O)N(CC(C)C)CC(C)C)S(=O)(=O)c1ccc2occc2c1.Cc1nc(C)c(CN(CC(C)C)C(=O)C[C@H](NS(=O)(=O)c2ccc3occc3c2)C(=O)N(CC(C)C)CC(C)C)s1.Cc1nc(CN(CC(C)C)C(=O)C[C@H](NS(=O)(=O)c2ccc3occc3c2)C(=O)N(CC(C)C)CC(C)C)cs1
InChIInChI=1S/C30H44N4O5S2.C30H46N4O4S.C29H42N4O5S2.C26H38N4O4S/c1-19(2)15-33(18-28-22(7)31-23(8)40-28)29(35)14-26(30(36)34(16-20(3)4)17-21(5)6)32-41(37,38)25-9-10-27-24(13-25)11-12-39-27;1-21(2)13-28(30(35)32(16-22(3)4)17-23(5)6)34(19-26-15-31-20-33(26)18-24(7)8)39(36,37)27-9-10-29-25(14-27)11-12-38-29;1-19(2)14-32(17-24-18-39-22(7)30-24)28(34)13-26(29(35)33(15-20(3)4)16-21(5)6)31-40(36,37)25-8-9-27-23(12-25)10-11-38-27;1-8-28-18-27-14-22(28)17-30(26(6,7)25(31)29(15-19(2)3)16-20(4)5)35(32,33)23-9-10-24-21(13-23)11-12-34-24/h9-13,19-21,26,32H,14-18H2,1-8H3;9-12,14-15,20-24,28H,13,16-19H2,1-8H3;8-12,18-21,26,31H,13-17H2,1-7H3;9-14,18-20H,8,15-17H2,1-7H3/t26-;28-;26-;/m000./s1
InChIKeyQYDIPPMGVJZJMM-SRRQKLTBSA-N
MW2257.12 g/mol
LogP21.22
Rot. Bonds53

About (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N,N,N'-tris(2-methylpropyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]butanediamide;2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-2-methyl-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide

(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N,N,N'-tris(2-methylpropyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]butanediamide;2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-2-methyl-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide (PubChem CID 160551553) has the molecular formula C115H170N16O18S6 and a molecular weight of 2257.12 g/mol. Its IUPAC name is (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N,N,N'-tris(2-methylpropyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]butanediamide;2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-2-methyl-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide.

Molecular Properties

Compound Name(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N,N,N'-tris(2-methylpropyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]butanediamide;2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-2-methyl-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide
PubChem CID160551553
Molecular FormulaC115H170N16O18S6
Molecular Weight2257.12 g/mol
Exact Mass2255.12
IUPAC Name(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N,N,N'-tris(2-methylpropyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]butanediamide;2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-2-methyl-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide
SMILESCC(C)C[C@@H](C(=O)N(CC(C)C)CC(C)C)N(Cc1cncn1CC(C)C)S(=O)(=O)c1ccc2occc2c1.CCn1cncc1CN(C(C)(C)C(=O)N(CC(C)C)CC(C)C)S(=O)(=O)c1ccc2occc2c1.Cc1nc(C)c(CN(CC(C)C)C(=O)C[C@H](NS(=O)(=O)c2ccc3occc3c2)C(=O)N(CC(C)C)CC(C)C)s1.Cc1nc(CN(CC(C)C)C(=O)C[C@H](NS(=O)(=O)c2ccc3occc3c2)C(=O)N(CC(C)C)CC(C)C)cs1
InChIInChI=1S/C30H44N4O5S2.C30H46N4O4S.C29H42N4O5S2.C26H38N4O4S/c1-19(2)15-33(18-28-22(7)31-23(8)40-28)29(35)14-26(30(36)34(16-20(3)4)17-21(5)6)32-41(37,38)25-9-10-27-24(13-25)11-12-39-27;1-21(2)13-28(30(35)32(16-22(3)4)17-23(5)6)34(19-26-15-31-20-33(26)18-24(7)8)39(36,37)27-9-10-29-25(14-27)11-12-38-29;1-19(2)14-32(17-24-18-39-22(7)30-24)28(34)13-26(29(35)33(15-20(3)4)16-21(5)6)31-40(36,37)25-8-9-27-23(12-25)10-11-38-27;1-8-28-18-27-14-22(28)17-30(26(6,7)25(31)29(15-19(2)3)16-20(4)5)35(32,33)23-9-10-24-21(13-23)11-12-34-24/h9-13,19-21,26,32H,14-18H2,1-8H3;9-12,14-15,20-24,28H,13,16-19H2,1-8H3;8-12,18-21,26,31H,13-17H2,1-7H3;9-14,18-20H,8,15-17H2,1-7H3/t26-;28-;26-;/m000./s1
InChIKeyQYDIPPMGVJZJMM-SRRQKLTBSA-N
XLogP21.22
TPSA402.94 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds53
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002257.12
LogP ≤ 521.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Analyze (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N,N,N'-tris(2-methylpropyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]butanediamide;2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-2-methyl-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N,N,N'-tris(2-methylpropyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]butanediamide;2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-2-methyl-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide?
The IUPAC name of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N,N,N'-tris(2-methylpropyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]butanediamide;2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-2-methyl-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide (CID 160551553) is (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N,N,N'-tris(2-methylpropyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]butanediamide;2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-2-methyl-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide.
What is the SMILES notation for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N,N,N'-tris(2-methylpropyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]butanediamide;2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-2-methyl-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide?
The canonical SMILES for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N,N,N'-tris(2-methylpropyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]butanediamide;2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-2-methyl-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide is CC(C)C[C@@H](C(=O)N(CC(C)C)CC(C)C)N(Cc1cncn1CC(C)C)S(=O)(=O)c1ccc2occc2c1.CCn1cncc1CN(C(C)(C)C(=O)N(CC(C)C)CC(C)C)S(=O)(=O)c1ccc2occc2c1.Cc1nc(C)c(CN(CC(C)C)C(=O)C[C@H](NS(=O)(=O)c2ccc3occc3c2)C(=O)N(CC(C)C)CC(C)C)s1.Cc1nc(CN(CC(C)C)C(=O)C[C@H](NS(=O)(=O)c2ccc3occc3c2)C(=O)N(CC(C)C)CC(C)C)cs1.
What is the InChIKey of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N,N,N'-tris(2-methylpropyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]butanediamide;2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-2-methyl-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide?
The InChIKey is QYDIPPMGVJZJMM-SRRQKLTBSA-N. The full InChI is InChI=1S/C30H44N4O5S2.C30H46N4O4S.C29H42N4O5S2.C26H38N4O4S/c1-19(2)15-33(18-28-22(7)31-23(8)40-28)29(35)14-26(30(36)34(16-20(3)4)17-21(5)6)32-41(37,38)25-9-10-27-24(13-25)11-12-39-27;1-21(2)13-28(30(35)32(16-22(3)4)17-23(5)6)34(19-26-15-31-20-33(26)18-24(7)8)39(36,37)27-9-10-29-25(14-27)11-12-38-29;1-19(2)14-32(17-24-18-39-22(7)30-24)28(34)13-26(29(35)33(15-20(3)4)16-21(5)6)31-40(36,37)25-8-9-27-23(12-25)10-11-38-27;1-8-28-18-27-14-22(28)17-30(26(6,7)25(31)29(15-19(2)3)16-20(4)5)35(32,33)23-9-10-24-21(13-23)11-12-34-24/h9-13,19-21,26,32H,14-18H2,1-8H3;9-12,14-15,20-24,28H,13,16-19H2,1-8H3;8-12,18-21,26,31H,13-17H2,1-7H3;9-14,18-20H,8,15-17H2,1-7H3/t26-;28-;26-;/m000./s1.
What are the key properties of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N,N,N'-tris(2-methylpropyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]butanediamide;2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-2-methyl-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide?
(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N,N,N'-tris(2-methylpropyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]butanediamide;2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-2-methyl-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide has a molecular weight of 2257.12 g/mol, XLogP of 21.22, 53 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N,N,N'-tris(2-methylpropyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]butanediamide;2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-2-methyl-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide is sourced from PubChem (CID 160551553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).