(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide

C26H32N4O4S3 — CID 58276904

IUPAC(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide
SMILESCC(C)CN(CC(C)C)C(=O)[C@H](Cc1cscn1)N(Cc1cncs1)S(=O)(=O)c1ccc2occc2c1
InChIInChI=1S/C26H32N4O4S3/c1-18(2)12-29(13-19(3)4)26(31)24(10-21-15-35-17-28-21)30(14-22-11-27-16-36-22)37(32,33)23-5-6-25-20(9-23)7-8-34-25/h5-9,11,15-19,24H,10,12-14H2,1-4H3/t24-/m0/s1
InChIKeyDQNQLWINTXQLNC-DEOSSOPVSA-N
MW560.77 g/mol
LogP5.29
Rot. Bonds12

About (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide

(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide (PubChem CID 58276904) has the molecular formula C26H32N4O4S3 and a molecular weight of 560.77 g/mol. Its IUPAC name is (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide
PubChem CID58276904
Molecular FormulaC26H32N4O4S3
Molecular Weight560.77 g/mol
Exact Mass560.16
IUPAC Name(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide
SMILESCC(C)CN(CC(C)C)C(=O)[C@H](Cc1cscn1)N(Cc1cncs1)S(=O)(=O)c1ccc2occc2c1
InChIInChI=1S/C26H32N4O4S3/c1-18(2)12-29(13-19(3)4)26(31)24(10-21-15-35-17-28-21)30(14-22-11-27-16-36-22)37(32,33)23-5-6-25-20(9-23)7-8-34-25/h5-9,11,15-19,24H,10,12-14H2,1-4H3/t24-/m0/s1
InChIKeyDQNQLWINTXQLNC-DEOSSOPVSA-N
XLogP5.29
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.77
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide?
The IUPAC name of (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide (CID 58276904) is (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide.
What is the SMILES notation for (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide?
The canonical SMILES for (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide is CC(C)CN(CC(C)C)C(=O)[C@H](Cc1cscn1)N(Cc1cncs1)S(=O)(=O)c1ccc2occc2c1.
What is the InChIKey of (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide?
The InChIKey is DQNQLWINTXQLNC-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H32N4O4S3/c1-18(2)12-29(13-19(3)4)26(31)24(10-21-15-35-17-28-21)30(14-22-11-27-16-36-22)37(32,33)23-5-6-25-20(9-23)7-8-34-25/h5-9,11,15-19,24H,10,12-14H2,1-4H3/t24-/m0/s1.
What are the key properties of (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide?
(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide has a molecular weight of 560.77 g/mol, XLogP of 5.29, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide is sourced from PubChem (CID 58276904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).