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

C18H18N8O6S2 — CID 87230001

IUPAC2-[2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)Nc2ccncc2C(=O)C2CCCC2)sc1S(=O)(=O)c1nn[nH]n1
InChIInChI=1S/C18H18N8O6S2/c27-13(28)7-12-15(34(31,32)18-23-25-26-24-18)33-17(21-12)22-16(30)20-11-5-6-19-8-10(11)14(29)9-3-1-2-4-9/h5-6,8-9H,1-4,7H2,(H,27,28)(H,23,24,25,26)(H2,19,20,21,22,30)
InChIKeyPTSPCGORKDVOKK-UHFFFAOYSA-N
MW506.53 g/mol
LogP1.53
Rot. Bonds8

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

2-[2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 87230001) has the molecular formula C18H18N8O6S2 and a molecular weight of 506.53 g/mol. Its IUPAC name is 2-[2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid
PubChem CID87230001
Molecular FormulaC18H18N8O6S2
Molecular Weight506.53 g/mol
Exact Mass506.08
IUPAC Name2-[2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)Nc2ccncc2C(=O)C2CCCC2)sc1S(=O)(=O)c1nn[nH]n1
InChIInChI=1S/C18H18N8O6S2/c27-13(28)7-12-15(34(31,32)18-23-25-26-24-18)33-17(21-12)22-16(30)20-11-5-6-19-8-10(11)14(29)9-3-1-2-4-9/h5-6,8-9H,1-4,7H2,(H,27,28)(H,23,24,25,26)(H2,19,20,21,22,30)
InChIKeyPTSPCGORKDVOKK-UHFFFAOYSA-N
XLogP1.53
TPSA209.88 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid (CID 87230001) is 2-[2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1nc(NC(=O)Nc2ccncc2C(=O)C2CCCC2)sc1S(=O)(=O)c1nn[nH]n1.
What is the InChIKey of 2-[2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is PTSPCGORKDVOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O6S2/c27-13(28)7-12-15(34(31,32)18-23-25-26-24-18)33-17(21-12)22-16(30)20-11-5-6-19-8-10(11)14(29)9-3-1-2-4-9/h5-6,8-9H,1-4,7H2,(H,27,28)(H,23,24,25,26)(H2,19,20,21,22,30).
What are the key properties of 2-[2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid?
2-[2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 506.53 g/mol, XLogP of 1.53, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87230001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).