2-[(12R,15S,21S,24S,30S,33S,36S,39R,42S,45S,48R)-48-[[(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]-12-carbamoyl-42-ethyl-45-[(1R)-1-hydroxyethyl]-24,36-bis(1H-indol-3-ylmethyl)-8,14,20,23,26,29,32,35,38,41,44,47,52,63-tetradecaoxo-21,33-di(propan-2-yl)-10,50,65-trithia-2,4,7,13,19,22,25,28,31,34,37,40,43,46,53,56,58,59,62,69-icosazaheptacyclo[37.19.8.24,7.253,56.259,62.13,57.015,19]triheptaconta-1(58),2,57(69)-trien-30-yl]acetic acid

C117H172N36O30S3 — CID 156623855

About 2-[(12R,15S,21S,24S,30S,33S,36S,39R,42S,45S,48R)-48-[[(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]-12-carbamoyl-42-ethyl-45-[(1R)-1-hydroxyethyl]-24,36-bis(1H-indol-3-ylmethyl)-8,14,20,23,26,29,32,35,38,41,44,47,52,63-tetradecaoxo-21,33-di(propan-2-yl)-10,50,65-trithia-2,4,7,13,19,22,25,28,31,34,37,40,43,46,53,56,58,59,62,69-icosazaheptacyclo[37.19.8.24,7.253,56.259,62.13,57.015,19]triheptaconta-1(58),2,57(69)-trien-30-yl]acetic acid

2-[(12R,15S,21S,24S,30S,33S,36S,39R,42S,45S,48R)-48-[[(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]-12-carbamoyl-42-ethyl-45-[(1R)-1-hydroxyethyl]-24,36-bis(1H-indol-3-ylmethyl)-8,14,20,23,26,29,32,35,38,41,44,47,52,63-tetradecaoxo-21,33-di(propan-2-yl)-10,50,65-trithia-2,4,7,13,19,22,25,28,31,34,37,40,43,46,53,56,58,59,62,69-icosazaheptacyclo[37.19.8.24,7.253,56.259,62.13,57.015,19]triheptaconta-1(58),2,57(69)-trien-30-yl]acetic acid (PubChem CID 156623855) has the molecular formula C117H172N36O30S3 and a molecular weight of 2659.09 g/mol. Its IUPAC name is 2-[(12R,15S,21S,24S,30S,33S,36S,39R,42S,45S,48R)-48-[[(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]-12-carbamoyl-42-ethyl-45-[(1R)-1-hydroxyethyl]-24,36-bis(1H-indol-3-ylmethyl)-8,14,20,23,26,29,32,35,38,41,44,47,52,63-tetradecaoxo-21,33-di(propan-2-yl)-10,50,65-trithia-2,4,7,13,19,22,25,28,31,34,37,40,43,46,53,56,58,59,62,69-icosazaheptacyclo[37.19.8.24,7.253,56.259,62.13,57.015,19]triheptaconta-1(58),2,57(69)-trien-30-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(12R,15S,21S,24S,30S,33S,36S,39R,42S,45S,48R)-48-[[(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]-12-carbamoyl-42-ethyl-45-[(1R)-1-hydroxyethyl]-24,36-bis(1H-indol-3-ylmethyl)-8,14,20,23,26,29,32,35,38,41,44,47,52,63-tetradecaoxo-21,33-di(propan-2-yl)-10,50,65-trithia-2,4,7,13,19,22,25,28,31,34,37,40,43,46,53,56,58,59,62,69-icosazaheptacyclo[37.19.8.24,7.253,56.259,62.13,57.015,19]triheptaconta-1(58),2,57(69)-trien-30-yl]acetic acid
• PubChem CID: 156623855
• Molecular Formula: C117H172N36O30S3
• Molecular Weight: 2659.09 g/mol
• Exact Mass: 2657.22
• IUPAC Name: 2-[(12R,15S,21S,24S,30S,33S,36S,39R,42S,45S,48R)-48-[[(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]-12-carbamoyl-42-ethyl-45-[(1R)-1-hydroxyethyl]-24,36-bis(1H-indol-3-ylmethyl)-8,14,20,23,26,29,32,35,38,41,44,47,52,63-tetradecaoxo-21,33-di(propan-2-yl)-10,50,65-trithia-2,4,7,13,19,22,25,28,31,34,37,40,43,46,53,56,58,59,62,69-icosazaheptacyclo[37.19.8.24,7.253,56.259,62.13,57.015,19]triheptaconta-1(58),2,57(69)-trien-30-yl]acetic acid
• SMILES: CC[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[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)CSCC(=O)N2CCN(CC2)c2nc3nc(n2)N2CCN(CC2)C(=O)CSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)CSCC(=O)N1CCN3CC1
• InChI: InChI=1S/C117H172N36O30S3/c1-18-74-106(175)130-81-61-185-64-97(168)148-34-40-151(41-35-148)116-134-115(150-38-32-147(33-39-150)96(167)63-184-60-80(103(119)172)128-111(180)83-28-23-31-153(83)114(183)101(67(4)5)132-107(176)77(44-70-47-120-75-26-21-19-24-72(70)75)124-84(155)49-122-105(174)79(46-99(170)171)127-112(181)100(66(2)3)131-108(177)78(126-109(81)178)45-71-48-121-76-27-22-20-25-73(71)76)135-117(136-116)152-42-36-149(37-43-152)98(169)65-186-62-82(110(179)133-102(69(7)154)113(182)125-74)129-104(173)68(6)123-85(156)50-137(8)87(158)52-139(10)89(160)54-141(12)91(162)56-143(14)93(164)58-145(16)95(166)59-146(17)94(165)57-144(15)92(163)55-142(13)90(161)53-140(11)88(159)51-138(9)86(157)29-30-118/h19-22,24-27,47-48,66-69,74,77-83,100-102,120-121,154H,18,23,28-46,49-65,118H2,1-17H3,(H2,119,172)(H,122,174)(H,123,156)(H,124,155)(H,125,182)(H,126,178)(H,127,181)(H,128,180)(H,129,173)(H,130,175)(H,131,177)(H,132,176)(H,133,179)(H,170,171)/t68-,69+,74-,77-,78-,79-,80-,81-,82-,83-,100-,101-,102+/m0/s1
• InChIKey: QBMPSXBNKGDOBQ-DQDXUSIWSA-N
• XLogP: -11.05
• TPSA: 840.15 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 39
• Rotatable Bonds: 36
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2659.09
LogP ≤ 5	-11.05
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 2-[(12R,15S,21S,24S,30S,33S,36S,39R,42S,45S,48R)-48-[[(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]-12-carbamoyl-42-ethyl-45-[(1R)-1-hydroxyethyl]-24,36-bis(1H-indol-3-ylmethyl)-8,14,20,23,26,29,32,35,38,41,44,47,52,63-tetradecaoxo-21,33-di(propan-2-yl)-10,50,65-trithia-2,4,7,13,19,22,25,28,31,34,37,40,43,46,53,56,58,59,62,69-icosazaheptacyclo[37.19.8.24,7.253,56.259,62.13,57.015,19]triheptaconta-1(58),2,57(69)-trien-30-yl]acetic acid?

The IUPAC name of 2-[(12R,15S,21S,24S,30S,33S,36S,39R,42S,45S,48R)-48-[[(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]-12-carbamoyl-42-ethyl-45-[(1R)-1-hydroxyethyl]-24,36-bis(1H-indol-3-ylmethyl)-8,14,20,23,26,29,32,35,38,41,44,47,52,63-tetradecaoxo-21,33-di(propan-2-yl)-10,50,65-trithia-2,4,7,13,19,22,25,28,31,34,37,40,43,46,53,56,58,59,62,69-icosazaheptacyclo[37.19.8.24,7.253,56.259,62.13,57.015,19]triheptaconta-1(58),2,57(69)-trien-30-yl]acetic acid (CID 156623855) is 2-[(12R,15S,21S,24S,30S,33S,36S,39R,42S,45S,48R)-48-[[(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]-12-carbamoyl-42-ethyl-45-[(1R)-1-hydroxyethyl]-24,36-bis(1H-indol-3-ylmethyl)-8,14,20,23,26,29,32,35,38,41,44,47,52,63-tetradecaoxo-21,33-di(propan-2-yl)-10,50,65-trithia-2,4,7,13,19,22,25,28,31,34,37,40,43,46,53,56,58,59,62,69-icosazaheptacyclo[37.19.8.24,7.253,56.259,62.13,57.015,19]triheptaconta-1(58),2,57(69)-trien-30-yl]acetic acid.

What is the SMILES notation for 2-[(12R,15S,21S,24S,30S,33S,36S,39R,42S,45S,48R)-48-[[(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]-12-carbamoyl-42-ethyl-45-[(1R)-1-hydroxyethyl]-24,36-bis(1H-indol-3-ylmethyl)-8,14,20,23,26,29,32,35,38,41,44,47,52,63-tetradecaoxo-21,33-di(propan-2-yl)-10,50,65-trithia-2,4,7,13,19,22,25,28,31,34,37,40,43,46,53,56,58,59,62,69-icosazaheptacyclo[37.19.8.24,7.253,56.259,62.13,57.015,19]triheptaconta-1(58),2,57(69)-trien-30-yl]acetic acid?

The canonical SMILES for 2-[(12R,15S,21S,24S,30S,33S,36S,39R,42S,45S,48R)-48-[[(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]-12-carbamoyl-42-ethyl-45-[(1R)-1-hydroxyethyl]-24,36-bis(1H-indol-3-ylmethyl)-8,14,20,23,26,29,32,35,38,41,44,47,52,63-tetradecaoxo-21,33-di(propan-2-yl)-10,50,65-trithia-2,4,7,13,19,22,25,28,31,34,37,40,43,46,53,56,58,59,62,69-icosazaheptacyclo[37.19.8.24,7.253,56.259,62.13,57.015,19]triheptaconta-1(58),2,57(69)-trien-30-yl]acetic acid is CC[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[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)CSCC(=O)N2CCN(CC2)c2nc3nc(n2)N2CCN(CC2)C(=O)CSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)CSCC(=O)N1CCN3CC1.

What is the InChIKey of 2-[(12R,15S,21S,24S,30S,33S,36S,39R,42S,45S,48R)-48-[[(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]-12-carbamoyl-42-ethyl-45-[(1R)-1-hydroxyethyl]-24,36-bis(1H-indol-3-ylmethyl)-8,14,20,23,26,29,32,35,38,41,44,47,52,63-tetradecaoxo-21,33-di(propan-2-yl)-10,50,65-trithia-2,4,7,13,19,22,25,28,31,34,37,40,43,46,53,56,58,59,62,69-icosazaheptacyclo[37.19.8.24,7.253,56.259,62.13,57.015,19]triheptaconta-1(58),2,57(69)-trien-30-yl]acetic acid?

The InChIKey is QBMPSXBNKGDOBQ-DQDXUSIWSA-N. The full InChI is InChI=1S/C117H172N36O30S3/c1-18-74-106(175)130-81-61-185-64-97(168)148-34-40-151(41-35-148)116-134-115(150-38-32-147(33-39-150)96(167)63-184-60-80(103(119)172)128-111(180)83-28-23-31-153(83)114(183)101(67(4)5)132-107(176)77(44-70-47-120-75-26-21-19-24-72(70)75)124-84(155)49-122-105(174)79(46-99(170)171)127-112(181)100(66(2)3)131-108(177)78(126-109(81)178)45-71-48-121-76-27-22-20-25-73(71)76)135-117(136-116)152-42-36-149(37-43-152)98(169)65-186-62-82(110(179)133-102(69(7)154)113(182)125-74)129-104(173)68(6)123-85(156)50-137(8)87(158)52-139(10)89(160)54-141(12)91(162)56-143(14)93(164)58-145(16)95(166)59-146(17)94(165)57-144(15)92(163)55-142(13)90(161)53-140(11)88(159)51-138(9)86(157)29-30-118/h19-22,24-27,47-48,66-69,74,77-83,100-102,120-121,154H,18,23,28-46,49-65,118H2,1-17H3,(H2,119,172)(H,122,174)(H,123,156)(H,124,155)(H,125,182)(H,126,178)(H,127,181)(H,128,180)(H,129,173)(H,130,175)(H,131,177)(H,132,176)(H,133,179)(H,170,171)/t68-,69+,74-,77-,78-,79-,80-,81-,82-,83-,100-,101-,102+/m0/s1.

What are the key properties of 2-[(12R,15S,21S,24S,30S,33S,36S,39R,42S,45S,48R)-48-[[(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]-12-carbamoyl-42-ethyl-45-[(1R)-1-hydroxyethyl]-24,36-bis(1H-indol-3-ylmethyl)-8,14,20,23,26,29,32,35,38,41,44,47,52,63-tetradecaoxo-21,33-di(propan-2-yl)-10,50,65-trithia-2,4,7,13,19,22,25,28,31,34,37,40,43,46,53,56,58,59,62,69-icosazaheptacyclo[37.19.8.24,7.253,56.259,62.13,57.015,19]triheptaconta-1(58),2,57(69)-trien-30-yl]acetic acid?

2-[(12R,15S,21S,24S,30S,33S,36S,39R,42S,45S,48R)-48-[[(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]-12-carbamoyl-42-ethyl-45-[(1R)-1-hydroxyethyl]-24,36-bis(1H-indol-3-ylmethyl)-8,14,20,23,26,29,32,35,38,41,44,47,52,63-tetradecaoxo-21,33-di(propan-2-yl)-10,50,65-trithia-2,4,7,13,19,22,25,28,31,34,37,40,43,46,53,56,58,59,62,69-icosazaheptacyclo[37.19.8.24,7.253,56.259,62.13,57.015,19]triheptaconta-1(58),2,57(69)-trien-30-yl]acetic acid has a molecular weight of 2659.09 g/mol, XLogP of -11.05, 36 rotatable bonds, 18 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(12R,15S,21S,24S,30S,33S,36S,39R,42S,45S,48R)-48-[[(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]-12-carbamoyl-42-ethyl-45-[(1R)-1-hydroxyethyl]-24,36-bis(1H-indol-3-ylmethyl)-8,14,20,23,26,29,32,35,38,41,44,47,52,63-tetradecaoxo-21,33-di(propan-2-yl)-10,50,65-trithia-2,4,7,13,19,22,25,28,31,34,37,40,43,46,53,56,58,59,62,69-icosazaheptacyclo[37.19.8.24,7.253,56.259,62.13,57.015,19]triheptaconta-1(58),2,57(69)-trien-30-yl]acetic acid is sourced from PubChem (CID 156623855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).