2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-[[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]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,9,15,18,21,24,27,30,33,36,39,42,48,74-tetradecaoxo-16,28-di(propan-2-yl)-5,45,77-trithia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid

C134H186N28O33S3 — CID 160884784

About 2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-[[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]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,9,15,18,21,24,27,30,33,36,39,42,48,74-tetradecaoxo-16,28-di(propan-2-yl)-5,45,77-trithia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid

2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-[[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]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,9,15,18,21,24,27,30,33,36,39,42,48,74-tetradecaoxo-16,28-di(propan-2-yl)-5,45,77-trithia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid (PubChem CID 160884784) has the molecular formula C134H186N28O33S3 and a molecular weight of 2813.33 g/mol. Its IUPAC name is 2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-[[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]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,9,15,18,21,24,27,30,33,36,39,42,48,74-tetradecaoxo-16,28-di(propan-2-yl)-5,45,77-trithia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-[[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]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,9,15,18,21,24,27,30,33,36,39,42,48,74-tetradecaoxo-16,28-di(propan-2-yl)-5,45,77-trithia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid
• PubChem CID: 160884784
• Molecular Formula: C134H186N28O33S3
• Molecular Weight: 2813.33 g/mol
• Exact Mass: 2811.29
• IUPAC Name: 2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-[[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]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,9,15,18,21,24,27,30,33,36,39,42,48,74-tetradecaoxo-16,28-di(propan-2-yl)-5,45,77-trithia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid
• SMILES: CC[C@@H]1CC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CC(=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)CSCCC(=O)N2Cc3cc(cc(OC)c3)CN3Cc4cc(cc(OC)c4)CN(Cc4cc(cc(OC)c4)C2)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]c4ccccc24)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CSCCC3=O)NC1=O
• InChI: InChI=1S/C134H186N28O33S3/c1-21-87-52-105(165)124(80(7)163)148-127(185)90(53-104(164)79(6)140-107(167)64-149(8)112(172)66-151(10)114(174)68-153(12)116(176)70-155(14)118(178)72-157(16)120(180)73-158(17)119(179)71-156(15)117(177)69-154(13)115(175)67-152(11)113(173)65-150(9)108(168)32-36-135)74-196-38-33-109(169)159-58-81-41-83(46-91(44-81)193-18)60-160-61-84-43-86(49-93(47-84)195-20)63-161(62-85-42-82(59-159)45-92(48-85)194-19)111(171)35-40-198-76-102(145-126(87)184)131(189)142-99(51-89-56-138-97-30-25-23-28-95(89)97)130(188)146-122(77(2)3)133(191)143-100(54-121(181)182)128(186)139-57-106(166)141-98(50-88-55-137-96-29-24-22-27-94(88)96)129(187)147-123(78(4)5)134(192)162-37-26-31-103(162)132(190)144-101(125(136)183)75-197-39-34-110(160)170/h22-25,27-30,41-49,55-56,77-80,87,90,98-103,122-124,137-138,163H,21,26,31-40,50-54,57-76,135H2,1-20H3,(H2,136,183)(H,139,186)(H,140,167)(H,141,166)(H,142,189)(H,143,191)(H,144,190)(H,145,184)(H,146,188)(H,147,187)(H,148,185)(H,181,182)/t79-,80+,87+,90-,98-,99+,100-,101+,102-,103-,122-,123-,124+/m0/s1
• InChIKey: ACKPHZTZVHHINV-SFDWPAKGSA-N
• XLogP: -1.91
• TPSA: 795.39 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 36
• Rotatable Bonds: 40
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2813.33
LogP ≤ 5	-1.91
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-[[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]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,9,15,18,21,24,27,30,33,36,39,42,48,74-tetradecaoxo-16,28-di(propan-2-yl)-5,45,77-trithia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid?

The IUPAC name of 2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-[[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]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,9,15,18,21,24,27,30,33,36,39,42,48,74-tetradecaoxo-16,28-di(propan-2-yl)-5,45,77-trithia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid (CID 160884784) is 2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-[[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]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,9,15,18,21,24,27,30,33,36,39,42,48,74-tetradecaoxo-16,28-di(propan-2-yl)-5,45,77-trithia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid.

What is the SMILES notation for 2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-[[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]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,9,15,18,21,24,27,30,33,36,39,42,48,74-tetradecaoxo-16,28-di(propan-2-yl)-5,45,77-trithia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid?

The canonical SMILES for 2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-[[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]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,9,15,18,21,24,27,30,33,36,39,42,48,74-tetradecaoxo-16,28-di(propan-2-yl)-5,45,77-trithia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid is CC[C@@H]1CC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CC(=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)CSCCC(=O)N2Cc3cc(cc(OC)c3)CN3Cc4cc(cc(OC)c4)CN(Cc4cc(cc(OC)c4)C2)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]c4ccccc24)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CSCCC3=O)NC1=O.

What is the InChIKey of 2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-[[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]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,9,15,18,21,24,27,30,33,36,39,42,48,74-tetradecaoxo-16,28-di(propan-2-yl)-5,45,77-trithia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid?

The InChIKey is ACKPHZTZVHHINV-SFDWPAKGSA-N. The full InChI is InChI=1S/C134H186N28O33S3/c1-21-87-52-105(165)124(80(7)163)148-127(185)90(53-104(164)79(6)140-107(167)64-149(8)112(172)66-151(10)114(174)68-153(12)116(176)70-155(14)118(178)72-157(16)120(180)73-158(17)119(179)71-156(15)117(177)69-154(13)115(175)67-152(11)113(173)65-150(9)108(168)32-36-135)74-196-38-33-109(169)159-58-81-41-83(46-91(44-81)193-18)60-160-61-84-43-86(49-93(47-84)195-20)63-161(62-85-42-82(59-159)45-92(48-85)194-19)111(171)35-40-198-76-102(145-126(87)184)131(189)142-99(51-89-56-138-97-30-25-23-28-95(89)97)130(188)146-122(77(2)3)133(191)143-100(54-121(181)182)128(186)139-57-106(166)141-98(50-88-55-137-96-29-24-22-27-94(88)96)129(187)147-123(78(4)5)134(192)162-37-26-31-103(162)132(190)144-101(125(136)183)75-197-39-34-110(160)170/h22-25,27-30,41-49,55-56,77-80,87,90,98-103,122-124,137-138,163H,21,26,31-40,50-54,57-76,135H2,1-20H3,(H2,136,183)(H,139,186)(H,140,167)(H,141,166)(H,142,189)(H,143,191)(H,144,190)(H,145,184)(H,146,188)(H,147,187)(H,148,185)(H,181,182)/t79-,80+,87+,90-,98-,99+,100-,101+,102-,103-,122-,123-,124+/m0/s1.

What are the key properties of 2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-[[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]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,9,15,18,21,24,27,30,33,36,39,42,48,74-tetradecaoxo-16,28-di(propan-2-yl)-5,45,77-trithia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid?

2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-[[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]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,9,15,18,21,24,27,30,33,36,39,42,48,74-tetradecaoxo-16,28-di(propan-2-yl)-5,45,77-trithia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid has a molecular weight of 2813.33 g/mol, XLogP of -1.91, 40 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-[[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]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,9,15,18,21,24,27,30,33,36,39,42,48,74-tetradecaoxo-16,28-di(propan-2-yl)-5,45,77-trithia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid is sourced from PubChem (CID 160884784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).