2-amino-3-[[5,10,15,20,25,30,44-heptakis[(2-amino-2-carboxyethyl)sulfinylmethyl]-45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,41,43-hexadecaoxanonacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexacontan-35-yl]methylsulfinyl]propanoic acid

C76H128N8O56S8 — CID 140884174

IUPAC2-amino-3-[[5,10,15,20,25,30,44-heptakis[(2-amino-2-carboxyethyl)sulfinylmethyl]-45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,41,43-hexadecaoxanonacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexacontan-35-yl]methylsulfinyl]propanoic acid
SMILESNC(CS(=O)CC1OC2OC3C(CS(=O)CC(N)C(=O)O)OC(OC4C(CS(=O)CC(N)C(=O)O)OC(OC5C(CS(=O)CC(N)C(=O)O)OC(OC6C(CS(=O)CC(N)C(=O)O)OC(OC7C(CS(=O)CC(N)C(=O)O)OC(OC8C(CS(=O)CC(N)C(=O)O)OC(OC9C(CS(=O)CC(N)C(=O)O)OC(OCCCCC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(=O)O
InChIInChI=1S/C76H128N8O56S8/c77-22(61(101)102)5-141(117)13-30-21-3-1-2-4-125-69-47(94)39(86)54(31(127-69)14-142(118)6-23(78)62(103)104)135-71-49(96)41(88)56(33(129-71)16-144(120)8-25(80)64(107)108)137-73-51(98)43(90)58(35(131-73)18-146(122)10-27(82)66(111)112)139-75-53(100)45(92)60(37(133-75)20-148(124)12-29(84)68(115)116)140-76-52(99)44(91)59(36(132-76)19-147(123)11-28(83)67(113)114)138-74-50(97)42(89)57(34(130-74)17-145(121)9-26(81)65(109)110)136-72-48(95)40(87)55(134-70(126-30)46(93)38(21)85)32(128-72)15-143(119)7-24(79)63(105)106/h21-60,69-76,85-100H,1-20,77-84H2,(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)
InChIKeyNGSYGQOUERJRGT-UHFFFAOYSA-N
MW2306.40 g/mol
LogP-22.64
Rot. Bonds40

About 2-amino-3-[[5,10,15,20,25,30,44-heptakis[(2-amino-2-carboxyethyl)sulfinylmethyl]-45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,41,43-hexadecaoxanonacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexacontan-35-yl]methylsulfinyl]propanoic acid

2-amino-3-[[5,10,15,20,25,30,44-heptakis[(2-amino-2-carboxyethyl)sulfinylmethyl]-45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,41,43-hexadecaoxanonacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexacontan-35-yl]methylsulfinyl]propanoic acid (PubChem CID 140884174) has the molecular formula C76H128N8O56S8 and a molecular weight of 2306.40 g/mol. Its IUPAC name is 2-amino-3-[[5,10,15,20,25,30,44-heptakis[(2-amino-2-carboxyethyl)sulfinylmethyl]-45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,41,43-hexadecaoxanonacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexacontan-35-yl]methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[5,10,15,20,25,30,44-heptakis[(2-amino-2-carboxyethyl)sulfinylmethyl]-45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,41,43-hexadecaoxanonacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexacontan-35-yl]methylsulfinyl]propanoic acid
PubChem CID140884174
Molecular FormulaC76H128N8O56S8
Molecular Weight2306.40 g/mol
Exact Mass2304.52
IUPAC Name2-amino-3-[[5,10,15,20,25,30,44-heptakis[(2-amino-2-carboxyethyl)sulfinylmethyl]-45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,41,43-hexadecaoxanonacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexacontan-35-yl]methylsulfinyl]propanoic acid
SMILESNC(CS(=O)CC1OC2OC3C(CS(=O)CC(N)C(=O)O)OC(OC4C(CS(=O)CC(N)C(=O)O)OC(OC5C(CS(=O)CC(N)C(=O)O)OC(OC6C(CS(=O)CC(N)C(=O)O)OC(OC7C(CS(=O)CC(N)C(=O)O)OC(OC8C(CS(=O)CC(N)C(=O)O)OC(OC9C(CS(=O)CC(N)C(=O)O)OC(OCCCCC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(=O)O
InChIInChI=1S/C76H128N8O56S8/c77-22(61(101)102)5-141(117)13-30-21-3-1-2-4-125-69-47(94)39(86)54(31(127-69)14-142(118)6-23(78)62(103)104)135-71-49(96)41(88)56(33(129-71)16-144(120)8-25(80)64(107)108)137-73-51(98)43(90)58(35(131-73)18-146(122)10-27(82)66(111)112)139-75-53(100)45(92)60(37(133-75)20-148(124)12-29(84)68(115)116)140-76-52(99)44(91)59(36(132-76)19-147(123)11-28(83)67(113)114)138-74-50(97)42(89)57(34(130-74)17-145(121)9-26(81)65(109)110)136-72-48(95)40(87)55(134-70(126-30)46(93)38(21)85)32(128-72)15-143(119)7-24(79)63(105)106/h21-60,69-76,85-100H,1-20,77-84H2,(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)
InChIKeyNGSYGQOUERJRGT-UHFFFAOYSA-N
XLogP-22.64
TPSA1114.48 Ų
H-Bond Donors32
H-Bond Acceptors56
Rotatable Bonds40
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002306.40
LogP ≤ 5-22.64
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1056

Analyze 2-amino-3-[[5,10,15,20,25,30,44-heptakis[(2-amino-2-carboxyethyl)sulfinylmethyl]-45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,41,43-hexadecaoxanonacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexacontan-35-yl]methylsulfinyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[5,10,15,20,25,30,44-heptakis[(2-amino-2-carboxyethyl)sulfinylmethyl]-45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,41,43-hexadecaoxanonacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexacontan-35-yl]methylsulfinyl]propanoic acid?
The IUPAC name of 2-amino-3-[[5,10,15,20,25,30,44-heptakis[(2-amino-2-carboxyethyl)sulfinylmethyl]-45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,41,43-hexadecaoxanonacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexacontan-35-yl]methylsulfinyl]propanoic acid (CID 140884174) is 2-amino-3-[[5,10,15,20,25,30,44-heptakis[(2-amino-2-carboxyethyl)sulfinylmethyl]-45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,41,43-hexadecaoxanonacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexacontan-35-yl]methylsulfinyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[5,10,15,20,25,30,44-heptakis[(2-amino-2-carboxyethyl)sulfinylmethyl]-45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,41,43-hexadecaoxanonacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexacontan-35-yl]methylsulfinyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[5,10,15,20,25,30,44-heptakis[(2-amino-2-carboxyethyl)sulfinylmethyl]-45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,41,43-hexadecaoxanonacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexacontan-35-yl]methylsulfinyl]propanoic acid is NC(CS(=O)CC1OC2OC3C(CS(=O)CC(N)C(=O)O)OC(OC4C(CS(=O)CC(N)C(=O)O)OC(OC5C(CS(=O)CC(N)C(=O)O)OC(OC6C(CS(=O)CC(N)C(=O)O)OC(OC7C(CS(=O)CC(N)C(=O)O)OC(OC8C(CS(=O)CC(N)C(=O)O)OC(OC9C(CS(=O)CC(N)C(=O)O)OC(OCCCCC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(=O)O.
What is the InChIKey of 2-amino-3-[[5,10,15,20,25,30,44-heptakis[(2-amino-2-carboxyethyl)sulfinylmethyl]-45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,41,43-hexadecaoxanonacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexacontan-35-yl]methylsulfinyl]propanoic acid?
The InChIKey is NGSYGQOUERJRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H128N8O56S8/c77-22(61(101)102)5-141(117)13-30-21-3-1-2-4-125-69-47(94)39(86)54(31(127-69)14-142(118)6-23(78)62(103)104)135-71-49(96)41(88)56(33(129-71)16-144(120)8-25(80)64(107)108)137-73-51(98)43(90)58(35(131-73)18-146(122)10-27(82)66(111)112)139-75-53(100)45(92)60(37(133-75)20-148(124)12-29(84)68(115)116)140-76-52(99)44(91)59(36(132-76)19-147(123)11-28(83)67(113)114)138-74-50(97)42(89)57(34(130-74)17-145(121)9-26(81)65(109)110)136-72-48(95)40(87)55(134-70(126-30)46(93)38(21)85)32(128-72)15-143(119)7-24(79)63(105)106/h21-60,69-76,85-100H,1-20,77-84H2,(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116).
What are the key properties of 2-amino-3-[[5,10,15,20,25,30,44-heptakis[(2-amino-2-carboxyethyl)sulfinylmethyl]-45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,41,43-hexadecaoxanonacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexacontan-35-yl]methylsulfinyl]propanoic acid?
2-amino-3-[[5,10,15,20,25,30,44-heptakis[(2-amino-2-carboxyethyl)sulfinylmethyl]-45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,41,43-hexadecaoxanonacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexacontan-35-yl]methylsulfinyl]propanoic acid has a molecular weight of 2306.40 g/mol, XLogP of -22.64, 40 rotatable bonds, 32 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[5,10,15,20,25,30,44-heptakis[(2-amino-2-carboxyethyl)sulfinylmethyl]-45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,41,43-hexadecaoxanonacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexacontan-35-yl]methylsulfinyl]propanoic acid is sourced from PubChem (CID 140884174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).