(2R)-2-acetamido-3-[[(1S,5S,6S,8S,10S,11S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,40S,42R,44R,45R,46R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]propanoic acid

C88H136N8O56S8 — CID 176507480

About (2R)-2-acetamido-3-[[(1S,5S,6S,8S,10S,11S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,40S,42R,44R,45R,46R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]propanoic acid

(2R)-2-acetamido-3-[[(1S,5S,6S,8S,10S,11S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,40S,42R,44R,45R,46R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]propanoic acid (PubChem CID 176507480) has the molecular formula C88H136N8O56S8 and a molecular weight of 2458.59 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[[(1S,5S,6S,8S,10S,11S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,40S,42R,44R,45R,46R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-acetamido-3-[[(1S,5S,6S,8S,10S,11S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,40S,42R,44R,45R,46R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]propanoic acid
• PubChem CID: 176507480
• Molecular Formula: C88H136N8O56S8
• Molecular Weight: 2458.59 g/mol
• Exact Mass: 2456.58
• IUPAC Name: (2R)-2-acetamido-3-[[(1S,5S,6S,8S,10S,11S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,40S,42R,44R,45R,46R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]propanoic acid
• SMILES: CC(=O)N[C@@H](CSC[C@H]1O[C@@H]2O[C@H]3C(O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)C(O[C@@H]5CSC[C@H](NC(C)=O)C(=O)O)O[C@H]5C(O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)C(O[C@@H]6CSC[C@H](NC(C)=O)C(=O)O)O[C@H]6C(O)[C@@H](O)C(O[C@@H]6CSC[C@H](NC(C)=O)C(=O)O)O[C@H]6C(O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]6CSC[C@H](NC(C)=O)C(=O)O)O[C@@H]5CSC[C@H](NC(C)=O)C(=O)O)O[C@@H]4CSC[C@H](NC(C)=O)C(=O)O)O[C@@H]3CSC[C@H](NC(C)=O)C(=O)O)C(=O)O
• InChI: InChI=1S/C88H136N8O56S8/c1-25(97)89-33(73(121)122)9-153-17-41-65-49(105)57(113)81(137-41)146-66-42(18-154-10-34(74(123)124)90-26(2)98)139-83(59(115)51(66)107)148-68-44(20-156-12-36(76(127)128)92-28(4)100)141-85(61(117)53(68)109)150-70-46(22-158-14-38(78(131)132)94-30(6)102)143-87(63(119)55(70)111)152-72-48(24-160-16-40(80(135)136)96-32(8)104)144-88(64(120)56(72)112)151-71-47(23-159-15-39(79(133)134)95-31(7)103)142-86(62(118)54(71)110)149-69-45(21-157-13-37(77(129)130)93-29(5)101)140-84(60(116)52(69)108)147-67-43(138-82(145-65)58(114)50(67)106)19-155-11-35(75(125)126)91-27(3)99/h33-72,81-88,105-120H,9-24H2,1-8H3,(H,89,97)(H,90,98)(H,91,99)(H,92,100)(H,93,101)(H,94,102)(H,95,103)(H,96,104)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)/t33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51?,52?,53+,54+,55?,56?,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,81?,82+,83+,84+,85?,86+,87?,88+/m0/s1
• InChIKey: KVKTWRSAVHAYFI-GVBVNIDMSA-N
• XLogP: -14.76
• TPSA: 1002.56 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 56
• Rotatable Bonds: 48
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2458.59
LogP ≤ 5	-14.76
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	56

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[[(1S,5S,6S,8S,10S,11S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,40S,42R,44R,45R,46R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]propanoic acid?

The IUPAC name of (2R)-2-acetamido-3-[[(1S,5S,6S,8S,10S,11S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,40S,42R,44R,45R,46R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]propanoic acid (CID 176507480) is (2R)-2-acetamido-3-[[(1S,5S,6S,8S,10S,11S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,40S,42R,44R,45R,46R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]propanoic acid.

What is the SMILES notation for (2R)-2-acetamido-3-[[(1S,5S,6S,8S,10S,11S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,40S,42R,44R,45R,46R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]propanoic acid?

The canonical SMILES for (2R)-2-acetamido-3-[[(1S,5S,6S,8S,10S,11S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,40S,42R,44R,45R,46R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]propanoic acid is CC(=O)N[C@@H](CSC[C@H]1O[C@@H]2O[C@H]3C(O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)C(O[C@@H]5CSC[C@H](NC(C)=O)C(=O)O)O[C@H]5C(O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)C(O[C@@H]6CSC[C@H](NC(C)=O)C(=O)O)O[C@H]6C(O)[C@@H](O)C(O[C@@H]6CSC[C@H](NC(C)=O)C(=O)O)O[C@H]6C(O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]6CSC[C@H](NC(C)=O)C(=O)O)O[C@@H]5CSC[C@H](NC(C)=O)C(=O)O)O[C@@H]4CSC[C@H](NC(C)=O)C(=O)O)O[C@@H]3CSC[C@H](NC(C)=O)C(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-acetamido-3-[[(1S,5S,6S,8S,10S,11S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,40S,42R,44R,45R,46R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]propanoic acid?

The InChIKey is KVKTWRSAVHAYFI-GVBVNIDMSA-N. The full InChI is InChI=1S/C88H136N8O56S8/c1-25(97)89-33(73(121)122)9-153-17-41-65-49(105)57(113)81(137-41)146-66-42(18-154-10-34(74(123)124)90-26(2)98)139-83(59(115)51(66)107)148-68-44(20-156-12-36(76(127)128)92-28(4)100)141-85(61(117)53(68)109)150-70-46(22-158-14-38(78(131)132)94-30(6)102)143-87(63(119)55(70)111)152-72-48(24-160-16-40(80(135)136)96-32(8)104)144-88(64(120)56(72)112)151-71-47(23-159-15-39(79(133)134)95-31(7)103)142-86(62(118)54(71)110)149-69-45(21-157-13-37(77(129)130)93-29(5)101)140-84(60(116)52(69)108)147-67-43(138-82(145-65)58(114)50(67)106)19-155-11-35(75(125)126)91-27(3)99/h33-72,81-88,105-120H,9-24H2,1-8H3,(H,89,97)(H,90,98)(H,91,99)(H,92,100)(H,93,101)(H,94,102)(H,95,103)(H,96,104)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)/t33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51?,52?,53+,54+,55?,56?,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,81?,82+,83+,84+,85?,86+,87?,88+/m0/s1.

What are the key properties of (2R)-2-acetamido-3-[[(1S,5S,6S,8S,10S,11S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,40S,42R,44R,45R,46R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]propanoic acid?

(2R)-2-acetamido-3-[[(1S,5S,6S,8S,10S,11S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,40S,42R,44R,45R,46R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]propanoic acid has a molecular weight of 2458.59 g/mol, XLogP of -14.76, 48 rotatable bonds, 32 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-acetamido-3-[[(1S,5S,6S,8S,10S,11S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,40S,42R,44R,45R,46R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 176507480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).