(7R,10R,13S,16S,19S,22R,25R,28S,31S,34S,37S,40S,43S,46R)-13-(2-amino-2-oxoethyl)-7-[[(2S)-2-aminopropanoyl]amino]-34-benzyl-43-tert-butyl-46-carbamoyl-16,28-bis(2-carboxyethyl)-31,40-bis(carboxymethyl)-37-[(4-hydroxyphenyl)methyl]-10,22-dimethyl-19-(naphthalen-1-ylmethyl)-2,2,8,11,14,17,20,23,26,29,32,35,38,41,44,51,51,77,77-nonadecaoxo-2λ6,5,48,51λ6,77λ6,80-hexathia-1,9,12,15,18,21,24,27,30,33,36,39,42,45,52,60-hexadecazahexacyclo[50.15.7.525,60.154,58.162,66.169,73]dooctaconta-54,56,58(82),62(76),63,65,69(75),70,72-nonaene-56,64,71-tricarboxylic acid

C110H136N20O37S6 — CID 156684363

About (7R,10R,13S,16S,19S,22R,25R,28S,31S,34S,37S,40S,43S,46R)-13-(2-amino-2-oxoethyl)-7-[[(2S)-2-aminopropanoyl]amino]-34-benzyl-43-tert-butyl-46-carbamoyl-16,28-bis(2-carboxyethyl)-31,40-bis(carboxymethyl)-37-[(4-hydroxyphenyl)methyl]-10,22-dimethyl-19-(naphthalen-1-ylmethyl)-2,2,8,11,14,17,20,23,26,29,32,35,38,41,44,51,51,77,77-nonadecaoxo-2λ6,5,48,51λ6,77λ6,80-hexathia-1,9,12,15,18,21,24,27,30,33,36,39,42,45,52,60-hexadecazahexacyclo[50.15.7.525,60.154,58.162,66.169,73]dooctaconta-54,56,58(82),62(76),63,65,69(75),70,72-nonaene-56,64,71-tricarboxylic acid

(7R,10R,13S,16S,19S,22R,25R,28S,31S,34S,37S,40S,43S,46R)-13-(2-amino-2-oxoethyl)-7-[[(2S)-2-aminopropanoyl]amino]-34-benzyl-43-tert-butyl-46-carbamoyl-16,28-bis(2-carboxyethyl)-31,40-bis(carboxymethyl)-37-[(4-hydroxyphenyl)methyl]-10,22-dimethyl-19-(naphthalen-1-ylmethyl)-2,2,8,11,14,17,20,23,26,29,32,35,38,41,44,51,51,77,77-nonadecaoxo-2λ6,5,48,51λ6,77λ6,80-hexathia-1,9,12,15,18,21,24,27,30,33,36,39,42,45,52,60-hexadecazahexacyclo[50.15.7.525,60.154,58.162,66.169,73]dooctaconta-54,56,58(82),62(76),63,65,69(75),70,72-nonaene-56,64,71-tricarboxylic acid (PubChem CID 156684363) has the molecular formula C110H136N20O37S6 and a molecular weight of 2522.80 g/mol. Its IUPAC name is (7R,10R,13S,16S,19S,22R,25R,28S,31S,34S,37S,40S,43S,46R)-13-(2-amino-2-oxoethyl)-7-[[(2S)-2-aminopropanoyl]amino]-34-benzyl-43-tert-butyl-46-carbamoyl-16,28-bis(2-carboxyethyl)-31,40-bis(carboxymethyl)-37-[(4-hydroxyphenyl)methyl]-10,22-dimethyl-19-(naphthalen-1-ylmethyl)-2,2,8,11,14,17,20,23,26,29,32,35,38,41,44,51,51,77,77-nonadecaoxo-2λ6,5,48,51λ6,77λ6,80-hexathia-1,9,12,15,18,21,24,27,30,33,36,39,42,45,52,60-hexadecazahexacyclo[50.15.7.525,60.154,58.162,66.169,73]dooctaconta-54,56,58(82),62(76),63,65,69(75),70,72-nonaene-56,64,71-tricarboxylic acid.

Molecular Properties

• Compound Name: (7R,10R,13S,16S,19S,22R,25R,28S,31S,34S,37S,40S,43S,46R)-13-(2-amino-2-oxoethyl)-7-[[(2S)-2-aminopropanoyl]amino]-34-benzyl-43-tert-butyl-46-carbamoyl-16,28-bis(2-carboxyethyl)-31,40-bis(carboxymethyl)-37-[(4-hydroxyphenyl)methyl]-10,22-dimethyl-19-(naphthalen-1-ylmethyl)-2,2,8,11,14,17,20,23,26,29,32,35,38,41,44,51,51,77,77-nonadecaoxo-2λ6,5,48,51λ6,77λ6,80-hexathia-1,9,12,15,18,21,24,27,30,33,36,39,42,45,52,60-hexadecazahexacyclo[50.15.7.525,60.154,58.162,66.169,73]dooctaconta-54,56,58(82),62(76),63,65,69(75),70,72-nonaene-56,64,71-tricarboxylic acid
• PubChem CID: 156684363
• Molecular Formula: C110H136N20O37S6
• Molecular Weight: 2522.80 g/mol
• Exact Mass: 2520.77
• IUPAC Name: (7R,10R,13S,16S,19S,22R,25R,28S,31S,34S,37S,40S,43S,46R)-13-(2-amino-2-oxoethyl)-7-[[(2S)-2-aminopropanoyl]amino]-34-benzyl-43-tert-butyl-46-carbamoyl-16,28-bis(2-carboxyethyl)-31,40-bis(carboxymethyl)-37-[(4-hydroxyphenyl)methyl]-10,22-dimethyl-19-(naphthalen-1-ylmethyl)-2,2,8,11,14,17,20,23,26,29,32,35,38,41,44,51,51,77,77-nonadecaoxo-2λ6,5,48,51λ6,77λ6,80-hexathia-1,9,12,15,18,21,24,27,30,33,36,39,42,45,52,60-hexadecazahexacyclo[50.15.7.525,60.154,58.162,66.169,73]dooctaconta-54,56,58(82),62(76),63,65,69(75),70,72-nonaene-56,64,71-tricarboxylic acid
• SMILES: C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](C)N)CSCCS(=O)(=O)N2Cc3cc(cc(C(=O)O)c3)CN3Cc4cc(cc(C(=O)O)c4)CN(Cc4cc(cc(C(=O)O)c4)C2)S(=O)(=O)CCSC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc2cccc4ccccc24)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C(C)(C)C)C(=O)N[C@@H](C(N)=O)CSCCS3(=O)=O
• InChI: InChI=1S/C110H136N20O37S6/c1-57(111)93(142)125-84-55-169-28-31-172(164,165)129-50-64-33-62(36-70(38-64)107(156)157)48-128-49-63-34-65(39-71(37-63)108(158)159)52-130(53-67-35-66(51-129)40-72(41-67)109(160)161)173(166,167)32-29-170-56-85(126-95(144)59(3)114-98(147)79(44-69-17-12-16-68-15-10-11-18-74(68)69)121-96(145)75(23-25-87(133)134)116-101(150)80(45-86(112)132)118-94(143)58(2)115-104(84)153)105(154)117-76(24-26-88(135)136)97(146)122-81(46-89(137)138)102(151)120-77(42-60-13-8-7-9-14-60)99(148)119-78(43-61-19-21-73(131)22-20-61)100(149)123-82(47-90(139)140)103(152)127-91(110(4,5)6)106(155)124-83(92(113)141)54-168-27-30-171(128,162)163/h7-22,33-41,57-59,75-85,91,131H,23-32,42-56,111H2,1-6H3,(H2,112,132)(H2,113,141)(H,114,147)(H,115,153)(H,116,150)(H,117,154)(H,118,143)(H,119,148)(H,120,151)(H,121,145)(H,122,146)(H,123,149)(H,124,155)(H,125,142)(H,126,144)(H,127,152)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,156,157)(H,158,159)(H,160,161)/t57-,58+,59-,75+,76+,77-,78-,79+,80-,81-,82-,83-,84-,85-,91+/m1/s1
• InChIKey: OKCMYQFYZGBPRI-JLFOVEDDSA-N
• XLogP: -2.84
• TPSA: 913.07 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 34
• Rotatable Bonds: 24
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2522.80
LogP ≤ 5	-2.84
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of (7R,10R,13S,16S,19S,22R,25R,28S,31S,34S,37S,40S,43S,46R)-13-(2-amino-2-oxoethyl)-7-[[(2S)-2-aminopropanoyl]amino]-34-benzyl-43-tert-butyl-46-carbamoyl-16,28-bis(2-carboxyethyl)-31,40-bis(carboxymethyl)-37-[(4-hydroxyphenyl)methyl]-10,22-dimethyl-19-(naphthalen-1-ylmethyl)-2,2,8,11,14,17,20,23,26,29,32,35,38,41,44,51,51,77,77-nonadecaoxo-2λ6,5,48,51λ6,77λ6,80-hexathia-1,9,12,15,18,21,24,27,30,33,36,39,42,45,52,60-hexadecazahexacyclo[50.15.7.525,60.154,58.162,66.169,73]dooctaconta-54,56,58(82),62(76),63,65,69(75),70,72-nonaene-56,64,71-tricarboxylic acid?

The IUPAC name of (7R,10R,13S,16S,19S,22R,25R,28S,31S,34S,37S,40S,43S,46R)-13-(2-amino-2-oxoethyl)-7-[[(2S)-2-aminopropanoyl]amino]-34-benzyl-43-tert-butyl-46-carbamoyl-16,28-bis(2-carboxyethyl)-31,40-bis(carboxymethyl)-37-[(4-hydroxyphenyl)methyl]-10,22-dimethyl-19-(naphthalen-1-ylmethyl)-2,2,8,11,14,17,20,23,26,29,32,35,38,41,44,51,51,77,77-nonadecaoxo-2λ6,5,48,51λ6,77λ6,80-hexathia-1,9,12,15,18,21,24,27,30,33,36,39,42,45,52,60-hexadecazahexacyclo[50.15.7.525,60.154,58.162,66.169,73]dooctaconta-54,56,58(82),62(76),63,65,69(75),70,72-nonaene-56,64,71-tricarboxylic acid (CID 156684363) is (7R,10R,13S,16S,19S,22R,25R,28S,31S,34S,37S,40S,43S,46R)-13-(2-amino-2-oxoethyl)-7-[[(2S)-2-aminopropanoyl]amino]-34-benzyl-43-tert-butyl-46-carbamoyl-16,28-bis(2-carboxyethyl)-31,40-bis(carboxymethyl)-37-[(4-hydroxyphenyl)methyl]-10,22-dimethyl-19-(naphthalen-1-ylmethyl)-2,2,8,11,14,17,20,23,26,29,32,35,38,41,44,51,51,77,77-nonadecaoxo-2λ6,5,48,51λ6,77λ6,80-hexathia-1,9,12,15,18,21,24,27,30,33,36,39,42,45,52,60-hexadecazahexacyclo[50.15.7.525,60.154,58.162,66.169,73]dooctaconta-54,56,58(82),62(76),63,65,69(75),70,72-nonaene-56,64,71-tricarboxylic acid.

What is the SMILES notation for (7R,10R,13S,16S,19S,22R,25R,28S,31S,34S,37S,40S,43S,46R)-13-(2-amino-2-oxoethyl)-7-[[(2S)-2-aminopropanoyl]amino]-34-benzyl-43-tert-butyl-46-carbamoyl-16,28-bis(2-carboxyethyl)-31,40-bis(carboxymethyl)-37-[(4-hydroxyphenyl)methyl]-10,22-dimethyl-19-(naphthalen-1-ylmethyl)-2,2,8,11,14,17,20,23,26,29,32,35,38,41,44,51,51,77,77-nonadecaoxo-2λ6,5,48,51λ6,77λ6,80-hexathia-1,9,12,15,18,21,24,27,30,33,36,39,42,45,52,60-hexadecazahexacyclo[50.15.7.525,60.154,58.162,66.169,73]dooctaconta-54,56,58(82),62(76),63,65,69(75),70,72-nonaene-56,64,71-tricarboxylic acid?

The canonical SMILES for (7R,10R,13S,16S,19S,22R,25R,28S,31S,34S,37S,40S,43S,46R)-13-(2-amino-2-oxoethyl)-7-[[(2S)-2-aminopropanoyl]amino]-34-benzyl-43-tert-butyl-46-carbamoyl-16,28-bis(2-carboxyethyl)-31,40-bis(carboxymethyl)-37-[(4-hydroxyphenyl)methyl]-10,22-dimethyl-19-(naphthalen-1-ylmethyl)-2,2,8,11,14,17,20,23,26,29,32,35,38,41,44,51,51,77,77-nonadecaoxo-2λ6,5,48,51λ6,77λ6,80-hexathia-1,9,12,15,18,21,24,27,30,33,36,39,42,45,52,60-hexadecazahexacyclo[50.15.7.525,60.154,58.162,66.169,73]dooctaconta-54,56,58(82),62(76),63,65,69(75),70,72-nonaene-56,64,71-tricarboxylic acid is C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](C)N)CSCCS(=O)(=O)N2Cc3cc(cc(C(=O)O)c3)CN3Cc4cc(cc(C(=O)O)c4)CN(Cc4cc(cc(C(=O)O)c4)C2)S(=O)(=O)CCSC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc2cccc4ccccc24)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C(C)(C)C)C(=O)N[C@@H](C(N)=O)CSCCS3(=O)=O.

What is the InChIKey of (7R,10R,13S,16S,19S,22R,25R,28S,31S,34S,37S,40S,43S,46R)-13-(2-amino-2-oxoethyl)-7-[[(2S)-2-aminopropanoyl]amino]-34-benzyl-43-tert-butyl-46-carbamoyl-16,28-bis(2-carboxyethyl)-31,40-bis(carboxymethyl)-37-[(4-hydroxyphenyl)methyl]-10,22-dimethyl-19-(naphthalen-1-ylmethyl)-2,2,8,11,14,17,20,23,26,29,32,35,38,41,44,51,51,77,77-nonadecaoxo-2λ6,5,48,51λ6,77λ6,80-hexathia-1,9,12,15,18,21,24,27,30,33,36,39,42,45,52,60-hexadecazahexacyclo[50.15.7.525,60.154,58.162,66.169,73]dooctaconta-54,56,58(82),62(76),63,65,69(75),70,72-nonaene-56,64,71-tricarboxylic acid?

The InChIKey is OKCMYQFYZGBPRI-JLFOVEDDSA-N. The full InChI is InChI=1S/C110H136N20O37S6/c1-57(111)93(142)125-84-55-169-28-31-172(164,165)129-50-64-33-62(36-70(38-64)107(156)157)48-128-49-63-34-65(39-71(37-63)108(158)159)52-130(53-67-35-66(51-129)40-72(41-67)109(160)161)173(166,167)32-29-170-56-85(126-95(144)59(3)114-98(147)79(44-69-17-12-16-68-15-10-11-18-74(68)69)121-96(145)75(23-25-87(133)134)116-101(150)80(45-86(112)132)118-94(143)58(2)115-104(84)153)105(154)117-76(24-26-88(135)136)97(146)122-81(46-89(137)138)102(151)120-77(42-60-13-8-7-9-14-60)99(148)119-78(43-61-19-21-73(131)22-20-61)100(149)123-82(47-90(139)140)103(152)127-91(110(4,5)6)106(155)124-83(92(113)141)54-168-27-30-171(128,162)163/h7-22,33-41,57-59,75-85,91,131H,23-32,42-56,111H2,1-6H3,(H2,112,132)(H2,113,141)(H,114,147)(H,115,153)(H,116,150)(H,117,154)(H,118,143)(H,119,148)(H,120,151)(H,121,145)(H,122,146)(H,123,149)(H,124,155)(H,125,142)(H,126,144)(H,127,152)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,156,157)(H,158,159)(H,160,161)/t57-,58+,59-,75+,76+,77-,78-,79+,80-,81-,82-,83-,84-,85-,91+/m1/s1.

What are the key properties of (7R,10R,13S,16S,19S,22R,25R,28S,31S,34S,37S,40S,43S,46R)-13-(2-amino-2-oxoethyl)-7-[[(2S)-2-aminopropanoyl]amino]-34-benzyl-43-tert-butyl-46-carbamoyl-16,28-bis(2-carboxyethyl)-31,40-bis(carboxymethyl)-37-[(4-hydroxyphenyl)methyl]-10,22-dimethyl-19-(naphthalen-1-ylmethyl)-2,2,8,11,14,17,20,23,26,29,32,35,38,41,44,51,51,77,77-nonadecaoxo-2λ6,5,48,51λ6,77λ6,80-hexathia-1,9,12,15,18,21,24,27,30,33,36,39,42,45,52,60-hexadecazahexacyclo[50.15.7.525,60.154,58.162,66.169,73]dooctaconta-54,56,58(82),62(76),63,65,69(75),70,72-nonaene-56,64,71-tricarboxylic acid?

(7R,10R,13S,16S,19S,22R,25R,28S,31S,34S,37S,40S,43S,46R)-13-(2-amino-2-oxoethyl)-7-[[(2S)-2-aminopropanoyl]amino]-34-benzyl-43-tert-butyl-46-carbamoyl-16,28-bis(2-carboxyethyl)-31,40-bis(carboxymethyl)-37-[(4-hydroxyphenyl)methyl]-10,22-dimethyl-19-(naphthalen-1-ylmethyl)-2,2,8,11,14,17,20,23,26,29,32,35,38,41,44,51,51,77,77-nonadecaoxo-2λ6,5,48,51λ6,77λ6,80-hexathia-1,9,12,15,18,21,24,27,30,33,36,39,42,45,52,60-hexadecazahexacyclo[50.15.7.525,60.154,58.162,66.169,73]dooctaconta-54,56,58(82),62(76),63,65,69(75),70,72-nonaene-56,64,71-tricarboxylic acid has a molecular weight of 2522.80 g/mol, XLogP of -2.84, 24 rotatable bonds, 25 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,10R,13S,16S,19S,22R,25R,28S,31S,34S,37S,40S,43S,46R)-13-(2-amino-2-oxoethyl)-7-[[(2S)-2-aminopropanoyl]amino]-34-benzyl-43-tert-butyl-46-carbamoyl-16,28-bis(2-carboxyethyl)-31,40-bis(carboxymethyl)-37-[(4-hydroxyphenyl)methyl]-10,22-dimethyl-19-(naphthalen-1-ylmethyl)-2,2,8,11,14,17,20,23,26,29,32,35,38,41,44,51,51,77,77-nonadecaoxo-2λ6,5,48,51λ6,77λ6,80-hexathia-1,9,12,15,18,21,24,27,30,33,36,39,42,45,52,60-hexadecazahexacyclo[50.15.7.525,60.154,58.162,66.169,73]dooctaconta-54,56,58(82),62(76),63,65,69(75),70,72-nonaene-56,64,71-tricarboxylic acid is sourced from PubChem (CID 156684363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).