(2R)-2-amino-5-[[(2R)-1-(2-carboxyethylamino)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C26H31ClN8O11S2 — CID 11803047

IUPAC(2R)-2-amino-5-[[(2R)-1-(2-carboxyethylamino)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCCOc1nc(SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCCC(=O)O)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12
InChIInChI=1S/C26H31ClN8O11S2/c1-3-46-26-32-19(47-12-16(22(39)29-10-9-20(37)38)30-18(36)8-7-15(28)23(40)41)11-17-31-25(33-35(17)26)48(43,44)34-21-13(24(42)45-2)5-4-6-14(21)27/h4-6,11,15-16,34H,3,7-10,12,28H2,1-2H3,(H,29,39)(H,30,36)(H,37,38)(H,40,41)/t15-,16+/m1/s1
InChIKeyRVPIJTUESDUOHK-CVEARBPZSA-N
MW731.17 g/mol
LogP0.12
Rot. Bonds18

About (2R)-2-amino-5-[[(2R)-1-(2-carboxyethylamino)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2R)-2-amino-5-[[(2R)-1-(2-carboxyethylamino)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 11803047) has the molecular formula C26H31ClN8O11S2 and a molecular weight of 731.17 g/mol. Its IUPAC name is (2R)-2-amino-5-[[(2R)-1-(2-carboxyethylamino)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-5-[[(2R)-1-(2-carboxyethylamino)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID11803047
Molecular FormulaC26H31ClN8O11S2
Molecular Weight731.17 g/mol
Exact Mass730.12
IUPAC Name(2R)-2-amino-5-[[(2R)-1-(2-carboxyethylamino)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCCOc1nc(SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCCC(=O)O)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12
InChIInChI=1S/C26H31ClN8O11S2/c1-3-46-26-32-19(47-12-16(22(39)29-10-9-20(37)38)30-18(36)8-7-15(28)23(40)41)11-17-31-25(33-35(17)26)48(43,44)34-21-13(24(42)45-2)5-4-6-14(21)27/h4-6,11,15-16,34H,3,7-10,12,28H2,1-2H3,(H,29,39)(H,30,36)(H,37,38)(H,40,41)/t15-,16+/m1/s1
InChIKeyRVPIJTUESDUOHK-CVEARBPZSA-N
XLogP0.12
TPSA283.60 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.17
LogP ≤ 50.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze (2R)-2-amino-5-[[(2R)-1-(2-carboxyethylamino)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[[(2R)-1-(2-carboxyethylamino)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2R)-2-amino-5-[[(2R)-1-(2-carboxyethylamino)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 11803047) is (2R)-2-amino-5-[[(2R)-1-(2-carboxyethylamino)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-amino-5-[[(2R)-1-(2-carboxyethylamino)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-amino-5-[[(2R)-1-(2-carboxyethylamino)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CCOc1nc(SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCCC(=O)O)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12.
What is the InChIKey of (2R)-2-amino-5-[[(2R)-1-(2-carboxyethylamino)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is RVPIJTUESDUOHK-CVEARBPZSA-N. The full InChI is InChI=1S/C26H31ClN8O11S2/c1-3-46-26-32-19(47-12-16(22(39)29-10-9-20(37)38)30-18(36)8-7-15(28)23(40)41)11-17-31-25(33-35(17)26)48(43,44)34-21-13(24(42)45-2)5-4-6-14(21)27/h4-6,11,15-16,34H,3,7-10,12,28H2,1-2H3,(H,29,39)(H,30,36)(H,37,38)(H,40,41)/t15-,16+/m1/s1.
What are the key properties of (2R)-2-amino-5-[[(2R)-1-(2-carboxyethylamino)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(2R)-2-amino-5-[[(2R)-1-(2-carboxyethylamino)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 731.17 g/mol, XLogP of 0.12, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-5-[[(2R)-1-(2-carboxyethylamino)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11803047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).