ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-[2-[[4,22,31-tris[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]sulfamoyl]-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaen-13-yl]sulfonylamino]propanoylamino]propanoylamino]carbamoyl]oxirane-2-carboxylate

C88H100AlClN28O36S4 — CID 140539085

About ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-[2-[[4,22,31-tris[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]sulfamoyl]-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaen-13-yl]sulfonylamino]propanoylamino]propanoylamino]carbamoyl]oxirane-2-carboxylate

ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-[2-[[4,22,31-tris[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]sulfamoyl]-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaen-13-yl]sulfonylamino]propanoylamino]propanoylamino]carbamoyl]oxirane-2-carboxylate (PubChem CID 140539085) has the molecular formula C88H100AlClN28O36S4 and a molecular weight of 2316.63 g/mol. Its IUPAC name is ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-[2-[[4,22,31-tris[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]sulfamoyl]-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaen-13-yl]sulfonylamino]propanoylamino]propanoylamino]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-[2-[[4,22,31-tris[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]sulfamoyl]-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaen-13-yl]sulfonylamino]propanoylamino]propanoylamino]carbamoyl]oxirane-2-carboxylate
• PubChem CID: 140539085
• Molecular Formula: C88H100AlClN28O36S4
• Molecular Weight: 2316.63 g/mol
• Exact Mass: 2314.52
• IUPAC Name: ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-[2-[[4,22,31-tris[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]sulfamoyl]-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaen-13-yl]sulfonylamino]propanoylamino]propanoylamino]carbamoyl]oxirane-2-carboxylate
• SMILES: CCOC(=O)[C@@H]1O[C@@H]1C(=O)N(CC(N)=O)NC(=O)C(C)NC(=O)C(C)NS(=O)(=O)c1ccc2c(c1)C1=N/C2=N\c2c3cc(S(=O)(=O)NC(C)C(=O)NC(C)C(=O)NN(CC(N)=O)C(=O)[C@H]4O[C@H]4C(=O)OCC)ccc3c3n2[Al](Cl)n2/c(c4ccc(S(=O)(=O)NC(C)C(=O)NC(C)C(=O)NN(CC(N)=O)C(=O)[C@H]5O[C@H]5C(=O)OCC)cc4/c2=N/C2=N/C(=N\3)c3cc(S(=O)(=O)NC(C)C(=O)NC(C)C(=O)NN(CC(N)=O)C(=O)[C@H]4O[C@H]4C(=O)OCC)ccc32)=N\1
• InChI: InChI=1S/C88H102N28O36S4.Al.ClH/c1-13-145-85(133)61-57(149-61)81(129)113(29-53(89)117)105-77(125)33(5)93-73(121)37(9)109-153(137,138)41-17-21-45-49(25-41)69-97-65(45)102-70-51-27-43(155(141,142)111-39(11)75(123)95-35(7)79(127)107-115(31-55(91)119)83(131)59-63(151-59)87(135)147-15-3)19-23-47(51)67(99-70)104-72-52-28-44(156(143,144)112-40(12)76(124)96-36(8)80(128)108-116(32-56(92)120)84(132)60-64(152-60)88(136)148-16-4)20-24-48(52)68(100-72)103-71-50-26-42(18-22-46(50)66(98-71)101-69)154(139,140)110-38(10)74(122)94-34(6)78(126)106-114(30-54(90)118)82(130)58-62(150-58)86(134)146-14-2;;/h17-28,33-40,57-64,109-112H,13-16,29-32H2,1-12H3,(H18,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,117,118,119,120,121,122,123,124,125,126,127,128);;1H/q;+3;/p-3/t33?,34?,35?,36?,37?,38?,39?,40?,57-,58-,59-,60-,61+,62+,63+,64+;;/m0../s1
• InChIKey: MXNKQUBTIFOPHW-YRDCXTEZSA-K
• XLogP: -11.45
• TPSA: 910.42 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 44
• Rotatable Bonds: 44
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2316.63
LogP ≤ 5	-11.45
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-[2-[[4,22,31-tris[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]sulfamoyl]-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaen-13-yl]sulfonylamino]propanoylamino]propanoylamino]carbamoyl]oxirane-2-carboxylate?

The IUPAC name of ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-[2-[[4,22,31-tris[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]sulfamoyl]-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaen-13-yl]sulfonylamino]propanoylamino]propanoylamino]carbamoyl]oxirane-2-carboxylate (CID 140539085) is ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-[2-[[4,22,31-tris[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]sulfamoyl]-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaen-13-yl]sulfonylamino]propanoylamino]propanoylamino]carbamoyl]oxirane-2-carboxylate.

What is the SMILES notation for ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-[2-[[4,22,31-tris[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]sulfamoyl]-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaen-13-yl]sulfonylamino]propanoylamino]propanoylamino]carbamoyl]oxirane-2-carboxylate?

The canonical SMILES for ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-[2-[[4,22,31-tris[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]sulfamoyl]-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaen-13-yl]sulfonylamino]propanoylamino]propanoylamino]carbamoyl]oxirane-2-carboxylate is CCOC(=O)[C@@H]1O[C@@H]1C(=O)N(CC(N)=O)NC(=O)C(C)NC(=O)C(C)NS(=O)(=O)c1ccc2c(c1)C1=N/C2=N\c2c3cc(S(=O)(=O)NC(C)C(=O)NC(C)C(=O)NN(CC(N)=O)C(=O)[C@H]4O[C@H]4C(=O)OCC)ccc3c3n2[Al](Cl)n2/c(c4ccc(S(=O)(=O)NC(C)C(=O)NC(C)C(=O)NN(CC(N)=O)C(=O)[C@H]5O[C@H]5C(=O)OCC)cc4/c2=N/C2=N/C(=N\3)c3cc(S(=O)(=O)NC(C)C(=O)NC(C)C(=O)NN(CC(N)=O)C(=O)[C@H]4O[C@H]4C(=O)OCC)ccc32)=N\1.

What is the InChIKey of ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-[2-[[4,22,31-tris[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]sulfamoyl]-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaen-13-yl]sulfonylamino]propanoylamino]propanoylamino]carbamoyl]oxirane-2-carboxylate?

The InChIKey is MXNKQUBTIFOPHW-YRDCXTEZSA-K. The full InChI is InChI=1S/C88H102N28O36S4.Al.ClH/c1-13-145-85(133)61-57(149-61)81(129)113(29-53(89)117)105-77(125)33(5)93-73(121)37(9)109-153(137,138)41-17-21-45-49(25-41)69-97-65(45)102-70-51-27-43(155(141,142)111-39(11)75(123)95-35(7)79(127)107-115(31-55(91)119)83(131)59-63(151-59)87(135)147-15-3)19-23-47(51)67(99-70)104-72-52-28-44(156(143,144)112-40(12)76(124)96-36(8)80(128)108-116(32-56(92)120)84(132)60-64(152-60)88(136)148-16-4)20-24-48(52)68(100-72)103-71-50-26-42(18-22-46(50)66(98-71)101-69)154(139,140)110-38(10)74(122)94-34(6)78(126)106-114(30-54(90)118)82(130)58-62(150-58)86(134)146-14-2;;/h17-28,33-40,57-64,109-112H,13-16,29-32H2,1-12H3,(H18,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,117,118,119,120,121,122,123,124,125,126,127,128);;1H/q;+3;/p-3/t33?,34?,35?,36?,37?,38?,39?,40?,57-,58-,59-,60-,61+,62+,63+,64+;;/m0../s1.

What are the key properties of ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-[2-[[4,22,31-tris[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]sulfamoyl]-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaen-13-yl]sulfonylamino]propanoylamino]propanoylamino]carbamoyl]oxirane-2-carboxylate?

ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-[2-[[4,22,31-tris[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]sulfamoyl]-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaen-13-yl]sulfonylamino]propanoylamino]propanoylamino]carbamoyl]oxirane-2-carboxylate has a molecular weight of 2316.63 g/mol, XLogP of -11.45, 44 rotatable bonds, 16 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-[2-[[4,22,31-tris[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]sulfamoyl]-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaen-13-yl]sulfonylamino]propanoylamino]propanoylamino]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 140539085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).