3-[[5,10,15,20,25,30,44-heptakis[[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylmethyl]-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]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C116H192N8O64S8 — CID 140884200

IUPAC3-[[5,10,15,20,25,30,44-heptakis[[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylmethyl]-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]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CSCC1OC2OC3C(CSCC(NC(=O)OC(C)(C)C)C(=O)O)OC(OC4C(CSCC(NC(=O)OC(C)(C)C)C(=O)O)OC(OC5C(CSCC(NC(=O)OC(C)(C)C)C(=O)O)OC(OC6C(CSCC(NC(=O)OC(C)(C)C)C(=O)O)OC(OC7C(CSCC(NC(=O)OC(C)(C)C)C(=O)O)OC(OC8C(CSCC(NC(=O)OC(C)(C)C)C(=O)O)OC(OC9C(CSCC(NC(=O)OC(C)(C)C)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/C116H192N8O64S8/c1-109(2,3)181-101(157)117-46(85(141)142)29-189-37-54-45-27-25-26-28-165-93-71(134)63(126)78(55(167-93)38-190-30-47(86(143)144)118-102(158)182-110(4,5)6)175-95-73(136)65(128)80(57(169-95)40-192-32-49(88(147)148)120-104(160)184-112(10,11)12)177-97-75(138)67(130)82(59(171-97)42-194-34-51(90(151)152)122-106(162)186-114(16,17)18)179-99-77(140)69(132)84(61(173-99)44-196-36-53(92(155)156)124-108(164)188-116(22,23)24)180-100-76(139)68(131)83(60(172-100)43-195-35-52(91(153)154)123-107(163)187-115(19,20)21)178-98-74(137)66(129)81(58(170-98)41-193-33-50(89(149)150)121-105(161)185-113(13,14)15)176-96-72(135)64(127)79(174-94(166-54)70(133)62(45)125)56(168-96)39-191-31-48(87(145)146)119-103(159)183-111(7,8)9/h45-84,93-100,125-140H,25-44H2,1-24H3,(H,117,157)(H,118,158)(H,119,159)(H,120,160)(H,121,161)(H,122,162)(H,123,163)(H,124,164)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)
InChIKeyXTAGBBLHTDUIKM-UHFFFAOYSA-N
MW2979.34 g/mol
LogP-2.24
Rot. Bonds48

About 3-[[5,10,15,20,25,30,44-heptakis[[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylmethyl]-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]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[[5,10,15,20,25,30,44-heptakis[[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylmethyl]-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]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 140884200) has the molecular formula C116H192N8O64S8 and a molecular weight of 2979.34 g/mol. Its IUPAC name is 3-[[5,10,15,20,25,30,44-heptakis[[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylmethyl]-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]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5,10,15,20,25,30,44-heptakis[[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylmethyl]-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]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID140884200
Molecular FormulaC116H192N8O64S8
Molecular Weight2979.34 g/mol
Exact Mass2976.98
IUPAC Name3-[[5,10,15,20,25,30,44-heptakis[[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylmethyl]-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]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CSCC1OC2OC3C(CSCC(NC(=O)OC(C)(C)C)C(=O)O)OC(OC4C(CSCC(NC(=O)OC(C)(C)C)C(=O)O)OC(OC5C(CSCC(NC(=O)OC(C)(C)C)C(=O)O)OC(OC6C(CSCC(NC(=O)OC(C)(C)C)C(=O)O)OC(OC7C(CSCC(NC(=O)OC(C)(C)C)C(=O)O)OC(OC8C(CSCC(NC(=O)OC(C)(C)C)C(=O)O)OC(OC9C(CSCC(NC(=O)OC(C)(C)C)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/C116H192N8O64S8/c1-109(2,3)181-101(157)117-46(85(141)142)29-189-37-54-45-27-25-26-28-165-93-71(134)63(126)78(55(167-93)38-190-30-47(86(143)144)118-102(158)182-110(4,5)6)175-95-73(136)65(128)80(57(169-95)40-192-32-49(88(147)148)120-104(160)184-112(10,11)12)177-97-75(138)67(130)82(59(171-97)42-194-34-51(90(151)152)122-106(162)186-114(16,17)18)179-99-77(140)69(132)84(61(173-99)44-196-36-53(92(155)156)124-108(164)188-116(22,23)24)180-100-76(139)68(131)83(60(172-100)43-195-35-52(91(153)154)123-107(163)187-115(19,20)21)178-98-74(137)66(129)81(58(170-98)41-193-33-50(89(149)150)121-105(161)185-113(13,14)15)176-96-72(135)64(127)79(174-94(166-54)70(133)62(45)125)56(168-96)39-191-31-48(87(145)146)119-103(159)183-111(7,8)9/h45-84,93-100,125-140H,25-44H2,1-24H3,(H,117,157)(H,118,158)(H,119,159)(H,120,160)(H,121,161)(H,122,162)(H,123,163)(H,124,164)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)
InChIKeyXTAGBBLHTDUIKM-UHFFFAOYSA-N
XLogP-2.24
TPSA1076.40 Ų
H-Bond Donors32
H-Bond Acceptors64
Rotatable Bonds48
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002979.34
LogP ≤ 5-2.24
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1064

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-[[5,10,15,20,25,30,44-heptakis[[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylmethyl]-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]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

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CID 66921346

Frequently Asked Questions

What is the IUPAC name of 3-[[5,10,15,20,25,30,44-heptakis[[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylmethyl]-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]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[[5,10,15,20,25,30,44-heptakis[[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylmethyl]-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]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 140884200) is 3-[[5,10,15,20,25,30,44-heptakis[[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylmethyl]-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]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[[5,10,15,20,25,30,44-heptakis[[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylmethyl]-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]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[[5,10,15,20,25,30,44-heptakis[[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylmethyl]-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]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(CSCC1OC2OC3C(CSCC(NC(=O)OC(C)(C)C)C(=O)O)OC(OC4C(CSCC(NC(=O)OC(C)(C)C)C(=O)O)OC(OC5C(CSCC(NC(=O)OC(C)(C)C)C(=O)O)OC(OC6C(CSCC(NC(=O)OC(C)(C)C)C(=O)O)OC(OC7C(CSCC(NC(=O)OC(C)(C)C)C(=O)O)OC(OC8C(CSCC(NC(=O)OC(C)(C)C)C(=O)O)OC(OC9C(CSCC(NC(=O)OC(C)(C)C)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 3-[[5,10,15,20,25,30,44-heptakis[[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylmethyl]-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]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is XTAGBBLHTDUIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H192N8O64S8/c1-109(2,3)181-101(157)117-46(85(141)142)29-189-37-54-45-27-25-26-28-165-93-71(134)63(126)78(55(167-93)38-190-30-47(86(143)144)118-102(158)182-110(4,5)6)175-95-73(136)65(128)80(57(169-95)40-192-32-49(88(147)148)120-104(160)184-112(10,11)12)177-97-75(138)67(130)82(59(171-97)42-194-34-51(90(151)152)122-106(162)186-114(16,17)18)179-99-77(140)69(132)84(61(173-99)44-196-36-53(92(155)156)124-108(164)188-116(22,23)24)180-100-76(139)68(131)83(60(172-100)43-195-35-52(91(153)154)123-107(163)187-115(19,20)21)178-98-74(137)66(129)81(58(170-98)41-193-33-50(89(149)150)121-105(161)185-113(13,14)15)176-96-72(135)64(127)79(174-94(166-54)70(133)62(45)125)56(168-96)39-191-31-48(87(145)146)119-103(159)183-111(7,8)9/h45-84,93-100,125-140H,25-44H2,1-24H3,(H,117,157)(H,118,158)(H,119,159)(H,120,160)(H,121,161)(H,122,162)(H,123,163)(H,124,164)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156).
What are the key properties of 3-[[5,10,15,20,25,30,44-heptakis[[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylmethyl]-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]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[[5,10,15,20,25,30,44-heptakis[[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylmethyl]-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]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 2979.34 g/mol, XLogP of -2.24, 48 rotatable bonds, 32 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5,10,15,20,25,30,44-heptakis[[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylmethyl]-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]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 140884200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).