(2S)-3-methyl-2-[[4-[4-[[3-methyl-4-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid

C29H31N3O8S2 — CID 11365532

IUPAC(2S)-3-methyl-2-[[4-[4-[[3-methyl-4-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(N(C)S(C)(=O)=O)c12
InChIInChI=1S/C29H31N3O8S2/c1-17(2)26(29(34)35)31-42(38,39)22-15-11-20(12-16-22)19-9-13-21(14-10-19)30-28(33)27-18(3)25-23(32(4)41(5,36)37)7-6-8-24(25)40-27/h6-17,26,31H,1-5H3,(H,30,33)(H,34,35)/t26-/m0/s1
InChIKeyDPZBBBDLTGKFSX-SANMLTNESA-N
MW613.71 g/mol
LogP4.44
Rot. Bonds10

About (2S)-3-methyl-2-[[4-[4-[[3-methyl-4-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[4-[4-[[3-methyl-4-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 11365532) has the molecular formula C29H31N3O8S2 and a molecular weight of 613.71 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-[4-[[3-methyl-4-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-[4-[[3-methyl-4-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID11365532
Molecular FormulaC29H31N3O8S2
Molecular Weight613.71 g/mol
Exact Mass613.16
IUPAC Name(2S)-3-methyl-2-[[4-[4-[[3-methyl-4-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(N(C)S(C)(=O)=O)c12
InChIInChI=1S/C29H31N3O8S2/c1-17(2)26(29(34)35)31-42(38,39)22-15-11-20(12-16-22)19-9-13-21(14-10-19)30-28(33)27-18(3)25-23(32(4)41(5,36)37)7-6-8-24(25)40-27/h6-17,26,31H,1-5H3,(H,30,33)(H,34,35)/t26-/m0/s1
InChIKeyDPZBBBDLTGKFSX-SANMLTNESA-N
XLogP4.44
TPSA163.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.71
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-[4-[[3-methyl-4-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[4-[4-[[3-methyl-4-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid (CID 11365532) is (2S)-3-methyl-2-[[4-[4-[[3-methyl-4-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[4-[4-[[3-methyl-4-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[4-[4-[[3-methyl-4-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid is Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(N(C)S(C)(=O)=O)c12.
What is the InChIKey of (2S)-3-methyl-2-[[4-[4-[[3-methyl-4-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is DPZBBBDLTGKFSX-SANMLTNESA-N. The full InChI is InChI=1S/C29H31N3O8S2/c1-17(2)26(29(34)35)31-42(38,39)22-15-11-20(12-16-22)19-9-13-21(14-10-19)30-28(33)27-18(3)25-23(32(4)41(5,36)37)7-6-8-24(25)40-27/h6-17,26,31H,1-5H3,(H,30,33)(H,34,35)/t26-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-[4-[[3-methyl-4-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[4-[4-[[3-methyl-4-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 613.71 g/mol, XLogP of 4.44, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-[4-[[3-methyl-4-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 11365532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).