3-[(9R,12S,18S,21S,27S,30S,33S,36R,39S,42S,45R)-45-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-9-carbamoyl-27-(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-21,33-bis(1H-indol-3-ylmethyl)-2,4,11,17,20,23,26,29,32,35,38,41,44,50,52,53,58-heptadecaoxo-18,30-di(propan-2-yl)-7,47,56-trithia-1,3,10,16,19,22,25,28,31,34,37,40,43,51-tetradecazatetracyclo[34.16.5.13,51.012,16]octapentacontan-39-yl]propanoic acid

C109H154N30O35S3 — CID 156623872

About 3-[(9R,12S,18S,21S,27S,30S,33S,36R,39S,42S,45R)-45-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-9-carbamoyl-27-(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-21,33-bis(1H-indol-3-ylmethyl)-2,4,11,17,20,23,26,29,32,35,38,41,44,50,52,53,58-heptadecaoxo-18,30-di(propan-2-yl)-7,47,56-trithia-1,3,10,16,19,22,25,28,31,34,37,40,43,51-tetradecazatetracyclo[34.16.5.13,51.012,16]octapentacontan-39-yl]propanoic acid

3-[(9R,12S,18S,21S,27S,30S,33S,36R,39S,42S,45R)-45-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-9-carbamoyl-27-(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-21,33-bis(1H-indol-3-ylmethyl)-2,4,11,17,20,23,26,29,32,35,38,41,44,50,52,53,58-heptadecaoxo-18,30-di(propan-2-yl)-7,47,56-trithia-1,3,10,16,19,22,25,28,31,34,37,40,43,51-tetradecazatetracyclo[34.16.5.13,51.012,16]octapentacontan-39-yl]propanoic acid (PubChem CID 156623872) has the molecular formula C109H154N30O35S3 and a molecular weight of 2540.81 g/mol. Its IUPAC name is 3-[(9R,12S,18S,21S,27S,30S,33S,36R,39S,42S,45R)-45-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-9-carbamoyl-27-(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-21,33-bis(1H-indol-3-ylmethyl)-2,4,11,17,20,23,26,29,32,35,38,41,44,50,52,53,58-heptadecaoxo-18,30-di(propan-2-yl)-7,47,56-trithia-1,3,10,16,19,22,25,28,31,34,37,40,43,51-tetradecazatetracyclo[34.16.5.13,51.012,16]octapentacontan-39-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(9R,12S,18S,21S,27S,30S,33S,36R,39S,42S,45R)-45-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-9-carbamoyl-27-(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-21,33-bis(1H-indol-3-ylmethyl)-2,4,11,17,20,23,26,29,32,35,38,41,44,50,52,53,58-heptadecaoxo-18,30-di(propan-2-yl)-7,47,56-trithia-1,3,10,16,19,22,25,28,31,34,37,40,43,51-tetradecazatetracyclo[34.16.5.13,51.012,16]octapentacontan-39-yl]propanoic acid
• PubChem CID: 156623872
• Molecular Formula: C109H154N30O35S3
• Molecular Weight: 2540.81 g/mol
• Exact Mass: 2539.04
• IUPAC Name: 3-[(9R,12S,18S,21S,27S,30S,33S,36R,39S,42S,45R)-45-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-9-carbamoyl-27-(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-21,33-bis(1H-indol-3-ylmethyl)-2,4,11,17,20,23,26,29,32,35,38,41,44,50,52,53,58-heptadecaoxo-18,30-di(propan-2-yl)-7,47,56-trithia-1,3,10,16,19,22,25,28,31,34,37,40,43,51-tetradecazatetracyclo[34.16.5.13,51.012,16]octapentacontan-39-yl]propanoic acid
• SMILES: CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CSCCC(=O)n3c(=O)n(c(=O)n(c3=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C109H154N30O35S3/c1-57(2)92-104(169)119-70(40-91(158)159)97(162)114-43-75(141)116-68(38-61-41-112-65-24-19-17-22-63(61)65)99(164)124-93(58(3)4)106(171)136-34-21-26-74(136)103(168)120-71(95(111)160)54-175-35-30-78(144)137-107(172)138-79(145)31-36-176-55-72(101(166)118-69(100(165)123-92)39-62-42-113-66-25-20-18-23-64(62)66)122-98(163)67(27-28-90(156)157)117-105(170)94(60(6)140)125-102(167)73(56-177-37-32-80(146)139(108(137)173)109(138)174)121-96(161)59(5)115-76(142)44-126(7)81(147)46-128(9)83(149)48-130(11)85(151)50-132(13)87(153)52-134(15)89(155)53-135(16)88(154)51-133(14)86(152)49-131(12)84(150)47-129(10)82(148)45-127(8)77(143)29-33-110/h17-20,22-25,41-42,57-60,67-74,92-94,112-113,140H,21,26-40,43-56,110H2,1-16H3,(H2,111,160)(H,114,162)(H,115,142)(H,116,141)(H,117,170)(H,118,166)(H,119,169)(H,120,168)(H,121,161)(H,122,163)(H,123,165)(H,124,164)(H,125,167)(H,156,157)(H,158,159)/t59-,60+,67-,68-,69-,70-,71-,72-,73-,74-,92-,93-,94-/m0/s1
• InChIKey: HOHIJOJQEOKKNL-FSFWCLCMSA-N
• XLogP: -11.15
• TPSA: 885.34 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 40
• Rotatable Bonds: 38
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2540.81
LogP ≤ 5	-11.15
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 3-[(9R,12S,18S,21S,27S,30S,33S,36R,39S,42S,45R)-45-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-9-carbamoyl-27-(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-21,33-bis(1H-indol-3-ylmethyl)-2,4,11,17,20,23,26,29,32,35,38,41,44,50,52,53,58-heptadecaoxo-18,30-di(propan-2-yl)-7,47,56-trithia-1,3,10,16,19,22,25,28,31,34,37,40,43,51-tetradecazatetracyclo[34.16.5.13,51.012,16]octapentacontan-39-yl]propanoic acid?

The IUPAC name of 3-[(9R,12S,18S,21S,27S,30S,33S,36R,39S,42S,45R)-45-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-9-carbamoyl-27-(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-21,33-bis(1H-indol-3-ylmethyl)-2,4,11,17,20,23,26,29,32,35,38,41,44,50,52,53,58-heptadecaoxo-18,30-di(propan-2-yl)-7,47,56-trithia-1,3,10,16,19,22,25,28,31,34,37,40,43,51-tetradecazatetracyclo[34.16.5.13,51.012,16]octapentacontan-39-yl]propanoic acid (CID 156623872) is 3-[(9R,12S,18S,21S,27S,30S,33S,36R,39S,42S,45R)-45-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-9-carbamoyl-27-(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-21,33-bis(1H-indol-3-ylmethyl)-2,4,11,17,20,23,26,29,32,35,38,41,44,50,52,53,58-heptadecaoxo-18,30-di(propan-2-yl)-7,47,56-trithia-1,3,10,16,19,22,25,28,31,34,37,40,43,51-tetradecazatetracyclo[34.16.5.13,51.012,16]octapentacontan-39-yl]propanoic acid.

What is the SMILES notation for 3-[(9R,12S,18S,21S,27S,30S,33S,36R,39S,42S,45R)-45-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-9-carbamoyl-27-(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-21,33-bis(1H-indol-3-ylmethyl)-2,4,11,17,20,23,26,29,32,35,38,41,44,50,52,53,58-heptadecaoxo-18,30-di(propan-2-yl)-7,47,56-trithia-1,3,10,16,19,22,25,28,31,34,37,40,43,51-tetradecazatetracyclo[34.16.5.13,51.012,16]octapentacontan-39-yl]propanoic acid?

The canonical SMILES for 3-[(9R,12S,18S,21S,27S,30S,33S,36R,39S,42S,45R)-45-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-9-carbamoyl-27-(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-21,33-bis(1H-indol-3-ylmethyl)-2,4,11,17,20,23,26,29,32,35,38,41,44,50,52,53,58-heptadecaoxo-18,30-di(propan-2-yl)-7,47,56-trithia-1,3,10,16,19,22,25,28,31,34,37,40,43,51-tetradecazatetracyclo[34.16.5.13,51.012,16]octapentacontan-39-yl]propanoic acid is CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CSCCC(=O)n3c(=O)n(c(=O)n(c3=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O.

What is the InChIKey of 3-[(9R,12S,18S,21S,27S,30S,33S,36R,39S,42S,45R)-45-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-9-carbamoyl-27-(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-21,33-bis(1H-indol-3-ylmethyl)-2,4,11,17,20,23,26,29,32,35,38,41,44,50,52,53,58-heptadecaoxo-18,30-di(propan-2-yl)-7,47,56-trithia-1,3,10,16,19,22,25,28,31,34,37,40,43,51-tetradecazatetracyclo[34.16.5.13,51.012,16]octapentacontan-39-yl]propanoic acid?

The InChIKey is HOHIJOJQEOKKNL-FSFWCLCMSA-N. The full InChI is InChI=1S/C109H154N30O35S3/c1-57(2)92-104(169)119-70(40-91(158)159)97(162)114-43-75(141)116-68(38-61-41-112-65-24-19-17-22-63(61)65)99(164)124-93(58(3)4)106(171)136-34-21-26-74(136)103(168)120-71(95(111)160)54-175-35-30-78(144)137-107(172)138-79(145)31-36-176-55-72(101(166)118-69(100(165)123-92)39-62-42-113-66-25-20-18-23-64(62)66)122-98(163)67(27-28-90(156)157)117-105(170)94(60(6)140)125-102(167)73(56-177-37-32-80(146)139(108(137)173)109(138)174)121-96(161)59(5)115-76(142)44-126(7)81(147)46-128(9)83(149)48-130(11)85(151)50-132(13)87(153)52-134(15)89(155)53-135(16)88(154)51-133(14)86(152)49-131(12)84(150)47-129(10)82(148)45-127(8)77(143)29-33-110/h17-20,22-25,41-42,57-60,67-74,92-94,112-113,140H,21,26-40,43-56,110H2,1-16H3,(H2,111,160)(H,114,162)(H,115,142)(H,116,141)(H,117,170)(H,118,166)(H,119,169)(H,120,168)(H,121,161)(H,122,163)(H,123,165)(H,124,164)(H,125,167)(H,156,157)(H,158,159)/t59-,60+,67-,68-,69-,70-,71-,72-,73-,74-,92-,93-,94-/m0/s1.

What are the key properties of 3-[(9R,12S,18S,21S,27S,30S,33S,36R,39S,42S,45R)-45-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-9-carbamoyl-27-(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-21,33-bis(1H-indol-3-ylmethyl)-2,4,11,17,20,23,26,29,32,35,38,41,44,50,52,53,58-heptadecaoxo-18,30-di(propan-2-yl)-7,47,56-trithia-1,3,10,16,19,22,25,28,31,34,37,40,43,51-tetradecazatetracyclo[34.16.5.13,51.012,16]octapentacontan-39-yl]propanoic acid?

3-[(9R,12S,18S,21S,27S,30S,33S,36R,39S,42S,45R)-45-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-9-carbamoyl-27-(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-21,33-bis(1H-indol-3-ylmethyl)-2,4,11,17,20,23,26,29,32,35,38,41,44,50,52,53,58-heptadecaoxo-18,30-di(propan-2-yl)-7,47,56-trithia-1,3,10,16,19,22,25,28,31,34,37,40,43,51-tetradecazatetracyclo[34.16.5.13,51.012,16]octapentacontan-39-yl]propanoic acid has a molecular weight of 2540.81 g/mol, XLogP of -11.15, 38 rotatable bonds, 19 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9R,12S,18S,21S,27S,30S,33S,36R,39S,42S,45R)-45-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-9-carbamoyl-27-(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-21,33-bis(1H-indol-3-ylmethyl)-2,4,11,17,20,23,26,29,32,35,38,41,44,50,52,53,58-heptadecaoxo-18,30-di(propan-2-yl)-7,47,56-trithia-1,3,10,16,19,22,25,28,31,34,37,40,43,51-tetradecazatetracyclo[34.16.5.13,51.012,16]octapentacontan-39-yl]propanoic acid is sourced from PubChem (CID 156623872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).