2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid

C21H24N8O6S2 — CID 87229840

IUPAC2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid
SMILESCN(C)c1ccc(NC(=O)Nc2nc(CC(=O)O)c(S(=O)(=O)c3nn[nH]n3)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C21H24N8O6S2/c1-29(2)12-7-8-14(13(9-12)17(32)11-5-3-4-6-11)22-19(33)24-20-23-15(10-16(30)31)18(36-20)37(34,35)21-25-27-28-26-21/h7-9,11H,3-6,10H2,1-2H3,(H,30,31)(H2,22,23,24,33)(H,25,26,27,28)
InChIKeyOBTMBDYEGWNNRT-UHFFFAOYSA-N
MW548.61 g/mol
LogP2.20
Rot. Bonds9

About 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid

2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 87229840) has the molecular formula C21H24N8O6S2 and a molecular weight of 548.61 g/mol. Its IUPAC name is 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid
PubChem CID87229840
Molecular FormulaC21H24N8O6S2
Molecular Weight548.61 g/mol
Exact Mass548.13
IUPAC Name2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid
SMILESCN(C)c1ccc(NC(=O)Nc2nc(CC(=O)O)c(S(=O)(=O)c3nn[nH]n3)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C21H24N8O6S2/c1-29(2)12-7-8-14(13(9-12)17(32)11-5-3-4-6-11)22-19(33)24-20-23-15(10-16(30)31)18(36-20)37(34,35)21-25-27-28-26-21/h7-9,11H,3-6,10H2,1-2H3,(H,30,31)(H2,22,23,24,33)(H,25,26,27,28)
InChIKeyOBTMBDYEGWNNRT-UHFFFAOYSA-N
XLogP2.20
TPSA200.23 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid (CID 87229840) is 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid is CN(C)c1ccc(NC(=O)Nc2nc(CC(=O)O)c(S(=O)(=O)c3nn[nH]n3)s2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is OBTMBDYEGWNNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O6S2/c1-29(2)12-7-8-14(13(9-12)17(32)11-5-3-4-6-11)22-19(33)24-20-23-15(10-16(30)31)18(36-20)37(34,35)21-25-27-28-26-21/h7-9,11H,3-6,10H2,1-2H3,(H,30,31)(H2,22,23,24,33)(H,25,26,27,28).
What are the key properties of 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid?
2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 548.61 g/mol, XLogP of 2.20, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87229840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).