3-[(1S,4S,10S,13S,16R,26R,29S,32S,38S,41S,44S,47R,64R,67S)-47-[[(2S)-2-acetamidopropanoyl]amino]-26-acetyl-32-(4-amino-4-oxobutyl)-64-[[(2S)-1-amino-1-oxo-3-(propanoylamino)propan-2-yl]carbamoyl]-16-benzyl-44-[(2S)-butan-2-yl]-67-butyl-41-(2-carboxyethyl)-10-(carboxymethyl)-61-hydroxy-29-[(4-hydroxyphenyl)methyl]-13-methyl-3,9,12,15,28,31,34,37,40,43,46,52,58,66,69,78-hexadecaoxo-24,49,62-trithia-2,8,11,14,27,30,33,36,39,42,45,53,55,57,65,68-hexadecazaoctacyclo[59.8.5.323,55.271,74.153,57.04,8.017,19.017,23]octaconta-71,73,75-trien-38-yl]propanoic acid

C110H154N22O31S3 — CID 167299015

About 3-[(1S,4S,10S,13S,16R,26R,29S,32S,38S,41S,44S,47R,64R,67S)-47-[[(2S)-2-acetamidopropanoyl]amino]-26-acetyl-32-(4-amino-4-oxobutyl)-64-[[(2S)-1-amino-1-oxo-3-(propanoylamino)propan-2-yl]carbamoyl]-16-benzyl-44-[(2S)-butan-2-yl]-67-butyl-41-(2-carboxyethyl)-10-(carboxymethyl)-61-hydroxy-29-[(4-hydroxyphenyl)methyl]-13-methyl-3,9,12,15,28,31,34,37,40,43,46,52,58,66,69,78-hexadecaoxo-24,49,62-trithia-2,8,11,14,27,30,33,36,39,42,45,53,55,57,65,68-hexadecazaoctacyclo[59.8.5.323,55.271,74.153,57.04,8.017,19.017,23]octaconta-71,73,75-trien-38-yl]propanoic acid

3-[(1S,4S,10S,13S,16R,26R,29S,32S,38S,41S,44S,47R,64R,67S)-47-[[(2S)-2-acetamidopropanoyl]amino]-26-acetyl-32-(4-amino-4-oxobutyl)-64-[[(2S)-1-amino-1-oxo-3-(propanoylamino)propan-2-yl]carbamoyl]-16-benzyl-44-[(2S)-butan-2-yl]-67-butyl-41-(2-carboxyethyl)-10-(carboxymethyl)-61-hydroxy-29-[(4-hydroxyphenyl)methyl]-13-methyl-3,9,12,15,28,31,34,37,40,43,46,52,58,66,69,78-hexadecaoxo-24,49,62-trithia-2,8,11,14,27,30,33,36,39,42,45,53,55,57,65,68-hexadecazaoctacyclo[59.8.5.323,55.271,74.153,57.04,8.017,19.017,23]octaconta-71,73,75-trien-38-yl]propanoic acid (PubChem CID 167299015) has the molecular formula C110H154N22O31S3 and a molecular weight of 2376.77 g/mol. Its IUPAC name is 3-[(1S,4S,10S,13S,16R,26R,29S,32S,38S,41S,44S,47R,64R,67S)-47-[[(2S)-2-acetamidopropanoyl]amino]-26-acetyl-32-(4-amino-4-oxobutyl)-64-[[(2S)-1-amino-1-oxo-3-(propanoylamino)propan-2-yl]carbamoyl]-16-benzyl-44-[(2S)-butan-2-yl]-67-butyl-41-(2-carboxyethyl)-10-(carboxymethyl)-61-hydroxy-29-[(4-hydroxyphenyl)methyl]-13-methyl-3,9,12,15,28,31,34,37,40,43,46,52,58,66,69,78-hexadecaoxo-24,49,62-trithia-2,8,11,14,27,30,33,36,39,42,45,53,55,57,65,68-hexadecazaoctacyclo[59.8.5.323,55.271,74.153,57.04,8.017,19.017,23]octaconta-71,73,75-trien-38-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1S,4S,10S,13S,16R,26R,29S,32S,38S,41S,44S,47R,64R,67S)-47-[[(2S)-2-acetamidopropanoyl]amino]-26-acetyl-32-(4-amino-4-oxobutyl)-64-[[(2S)-1-amino-1-oxo-3-(propanoylamino)propan-2-yl]carbamoyl]-16-benzyl-44-[(2S)-butan-2-yl]-67-butyl-41-(2-carboxyethyl)-10-(carboxymethyl)-61-hydroxy-29-[(4-hydroxyphenyl)methyl]-13-methyl-3,9,12,15,28,31,34,37,40,43,46,52,58,66,69,78-hexadecaoxo-24,49,62-trithia-2,8,11,14,27,30,33,36,39,42,45,53,55,57,65,68-hexadecazaoctacyclo[59.8.5.323,55.271,74.153,57.04,8.017,19.017,23]octaconta-71,73,75-trien-38-yl]propanoic acid
• PubChem CID: 167299015
• Molecular Formula: C110H154N22O31S3
• Molecular Weight: 2376.77 g/mol
• Exact Mass: 2375.03
• IUPAC Name: 3-[(1S,4S,10S,13S,16R,26R,29S,32S,38S,41S,44S,47R,64R,67S)-47-[[(2S)-2-acetamidopropanoyl]amino]-26-acetyl-32-(4-amino-4-oxobutyl)-64-[[(2S)-1-amino-1-oxo-3-(propanoylamino)propan-2-yl]carbamoyl]-16-benzyl-44-[(2S)-butan-2-yl]-67-butyl-41-(2-carboxyethyl)-10-(carboxymethyl)-61-hydroxy-29-[(4-hydroxyphenyl)methyl]-13-methyl-3,9,12,15,28,31,34,37,40,43,46,52,58,66,69,78-hexadecaoxo-24,49,62-trithia-2,8,11,14,27,30,33,36,39,42,45,53,55,57,65,68-hexadecazaoctacyclo[59.8.5.323,55.271,74.153,57.04,8.017,19.017,23]octaconta-71,73,75-trien-38-yl]propanoic acid
• SMILES: CCCCC1NC(=O)C2Cc3ccc(cc3)C(O)(CCC(=O)N3CN4CN(C3)C(=O)CCC3(CCCC5CC53C(Cc3ccccc3)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)N3CCCC3C(=O)N2)SCC(C(C)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCCC(N)=O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(NC(=O)C(C)NC(C)=O)CSCCC4=O)SCC(C(=O)NC(CNC(=O)CC)C(N)=O)NC1=O
• InChI: InChI=1S/C110H154N22O31S3/c1-9-12-22-72-99(154)127-81(103(158)124-78(93(112)148)51-113-84(137)11-3)55-166-110(163)43-39-87(140)130-56-129-57-131(58-130)88(141)40-45-164-53-80(126-94(149)60(5)115-63(8)134)104(159)128-92(59(4)10-2)106(161)120-74(35-37-90(144)145)100(155)119-73(34-36-89(142)143)97(152)114-52-85(138)117-71(23-16-25-83(111)136)98(153)121-75(48-66-28-32-69(135)33-29-66)102(157)125-79(62(7)133)54-165-108(42-38-86(129)139)41-17-21-68-50-109(68,108)70(46-64-19-14-13-15-20-64)96(151)116-61(6)95(150)123-77(49-91(146)147)107(162)132-44-18-24-82(132)105(160)122-76(101(156)118-72)47-65-26-30-67(110)31-27-65/h13-15,19-20,26-33,59-61,68,70-82,92,135,163H,9-12,16-18,21-25,34-58H2,1-8H3,(H2,111,136)(H2,112,148)(H,113,137)(H,114,152)(H,115,134)(H,116,151)(H,117,138)(H,118,156)(H,119,155)(H,120,161)(H,121,153)(H,122,160)(H,123,150)(H,124,158)(H,125,157)(H,126,149)(H,127,154)(H,128,159)(H,142,143)(H,144,145)(H,146,147)
• InChIKey: IPIYUBMAQOIIMX-UHFFFAOYSA-N
• XLogP: -2.68
• TPSA: 802.45 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 31
• Rotatable Bonds: 31
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2376.77
LogP ≤ 5	-2.68
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4S,10S,13S,16R,26R,29S,32S,38S,41S,44S,47R,64R,67S)-47-[[(2S)-2-acetamidopropanoyl]amino]-26-acetyl-32-(4-amino-4-oxobutyl)-64-[[(2S)-1-amino-1-oxo-3-(propanoylamino)propan-2-yl]carbamoyl]-16-benzyl-44-[(2S)-butan-2-yl]-67-butyl-41-(2-carboxyethyl)-10-(carboxymethyl)-61-hydroxy-29-[(4-hydroxyphenyl)methyl]-13-methyl-3,9,12,15,28,31,34,37,40,43,46,52,58,66,69,78-hexadecaoxo-24,49,62-trithia-2,8,11,14,27,30,33,36,39,42,45,53,55,57,65,68-hexadecazaoctacyclo[59.8.5.323,55.271,74.153,57.04,8.017,19.017,23]octaconta-71,73,75-trien-38-yl]propanoic acid?

The IUPAC name of 3-[(1S,4S,10S,13S,16R,26R,29S,32S,38S,41S,44S,47R,64R,67S)-47-[[(2S)-2-acetamidopropanoyl]amino]-26-acetyl-32-(4-amino-4-oxobutyl)-64-[[(2S)-1-amino-1-oxo-3-(propanoylamino)propan-2-yl]carbamoyl]-16-benzyl-44-[(2S)-butan-2-yl]-67-butyl-41-(2-carboxyethyl)-10-(carboxymethyl)-61-hydroxy-29-[(4-hydroxyphenyl)methyl]-13-methyl-3,9,12,15,28,31,34,37,40,43,46,52,58,66,69,78-hexadecaoxo-24,49,62-trithia-2,8,11,14,27,30,33,36,39,42,45,53,55,57,65,68-hexadecazaoctacyclo[59.8.5.323,55.271,74.153,57.04,8.017,19.017,23]octaconta-71,73,75-trien-38-yl]propanoic acid (CID 167299015) is 3-[(1S,4S,10S,13S,16R,26R,29S,32S,38S,41S,44S,47R,64R,67S)-47-[[(2S)-2-acetamidopropanoyl]amino]-26-acetyl-32-(4-amino-4-oxobutyl)-64-[[(2S)-1-amino-1-oxo-3-(propanoylamino)propan-2-yl]carbamoyl]-16-benzyl-44-[(2S)-butan-2-yl]-67-butyl-41-(2-carboxyethyl)-10-(carboxymethyl)-61-hydroxy-29-[(4-hydroxyphenyl)methyl]-13-methyl-3,9,12,15,28,31,34,37,40,43,46,52,58,66,69,78-hexadecaoxo-24,49,62-trithia-2,8,11,14,27,30,33,36,39,42,45,53,55,57,65,68-hexadecazaoctacyclo[59.8.5.323,55.271,74.153,57.04,8.017,19.017,23]octaconta-71,73,75-trien-38-yl]propanoic acid.

What is the SMILES notation for 3-[(1S,4S,10S,13S,16R,26R,29S,32S,38S,41S,44S,47R,64R,67S)-47-[[(2S)-2-acetamidopropanoyl]amino]-26-acetyl-32-(4-amino-4-oxobutyl)-64-[[(2S)-1-amino-1-oxo-3-(propanoylamino)propan-2-yl]carbamoyl]-16-benzyl-44-[(2S)-butan-2-yl]-67-butyl-41-(2-carboxyethyl)-10-(carboxymethyl)-61-hydroxy-29-[(4-hydroxyphenyl)methyl]-13-methyl-3,9,12,15,28,31,34,37,40,43,46,52,58,66,69,78-hexadecaoxo-24,49,62-trithia-2,8,11,14,27,30,33,36,39,42,45,53,55,57,65,68-hexadecazaoctacyclo[59.8.5.323,55.271,74.153,57.04,8.017,19.017,23]octaconta-71,73,75-trien-38-yl]propanoic acid?

The canonical SMILES for 3-[(1S,4S,10S,13S,16R,26R,29S,32S,38S,41S,44S,47R,64R,67S)-47-[[(2S)-2-acetamidopropanoyl]amino]-26-acetyl-32-(4-amino-4-oxobutyl)-64-[[(2S)-1-amino-1-oxo-3-(propanoylamino)propan-2-yl]carbamoyl]-16-benzyl-44-[(2S)-butan-2-yl]-67-butyl-41-(2-carboxyethyl)-10-(carboxymethyl)-61-hydroxy-29-[(4-hydroxyphenyl)methyl]-13-methyl-3,9,12,15,28,31,34,37,40,43,46,52,58,66,69,78-hexadecaoxo-24,49,62-trithia-2,8,11,14,27,30,33,36,39,42,45,53,55,57,65,68-hexadecazaoctacyclo[59.8.5.323,55.271,74.153,57.04,8.017,19.017,23]octaconta-71,73,75-trien-38-yl]propanoic acid is CCCCC1NC(=O)C2Cc3ccc(cc3)C(O)(CCC(=O)N3CN4CN(C3)C(=O)CCC3(CCCC5CC53C(Cc3ccccc3)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)N3CCCC3C(=O)N2)SCC(C(C)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCCC(N)=O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(NC(=O)C(C)NC(C)=O)CSCCC4=O)SCC(C(=O)NC(CNC(=O)CC)C(N)=O)NC1=O.

What is the InChIKey of 3-[(1S,4S,10S,13S,16R,26R,29S,32S,38S,41S,44S,47R,64R,67S)-47-[[(2S)-2-acetamidopropanoyl]amino]-26-acetyl-32-(4-amino-4-oxobutyl)-64-[[(2S)-1-amino-1-oxo-3-(propanoylamino)propan-2-yl]carbamoyl]-16-benzyl-44-[(2S)-butan-2-yl]-67-butyl-41-(2-carboxyethyl)-10-(carboxymethyl)-61-hydroxy-29-[(4-hydroxyphenyl)methyl]-13-methyl-3,9,12,15,28,31,34,37,40,43,46,52,58,66,69,78-hexadecaoxo-24,49,62-trithia-2,8,11,14,27,30,33,36,39,42,45,53,55,57,65,68-hexadecazaoctacyclo[59.8.5.323,55.271,74.153,57.04,8.017,19.017,23]octaconta-71,73,75-trien-38-yl]propanoic acid?

The InChIKey is IPIYUBMAQOIIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H154N22O31S3/c1-9-12-22-72-99(154)127-81(103(158)124-78(93(112)148)51-113-84(137)11-3)55-166-110(163)43-39-87(140)130-56-129-57-131(58-130)88(141)40-45-164-53-80(126-94(149)60(5)115-63(8)134)104(159)128-92(59(4)10-2)106(161)120-74(35-37-90(144)145)100(155)119-73(34-36-89(142)143)97(152)114-52-85(138)117-71(23-16-25-83(111)136)98(153)121-75(48-66-28-32-69(135)33-29-66)102(157)125-79(62(7)133)54-165-108(42-38-86(129)139)41-17-21-68-50-109(68,108)70(46-64-19-14-13-15-20-64)96(151)116-61(6)95(150)123-77(49-91(146)147)107(162)132-44-18-24-82(132)105(160)122-76(101(156)118-72)47-65-26-30-67(110)31-27-65/h13-15,19-20,26-33,59-61,68,70-82,92,135,163H,9-12,16-18,21-25,34-58H2,1-8H3,(H2,111,136)(H2,112,148)(H,113,137)(H,114,152)(H,115,134)(H,116,151)(H,117,138)(H,118,156)(H,119,155)(H,120,161)(H,121,153)(H,122,160)(H,123,150)(H,124,158)(H,125,157)(H,126,149)(H,127,154)(H,128,159)(H,142,143)(H,144,145)(H,146,147).

What are the key properties of 3-[(1S,4S,10S,13S,16R,26R,29S,32S,38S,41S,44S,47R,64R,67S)-47-[[(2S)-2-acetamidopropanoyl]amino]-26-acetyl-32-(4-amino-4-oxobutyl)-64-[[(2S)-1-amino-1-oxo-3-(propanoylamino)propan-2-yl]carbamoyl]-16-benzyl-44-[(2S)-butan-2-yl]-67-butyl-41-(2-carboxyethyl)-10-(carboxymethyl)-61-hydroxy-29-[(4-hydroxyphenyl)methyl]-13-methyl-3,9,12,15,28,31,34,37,40,43,46,52,58,66,69,78-hexadecaoxo-24,49,62-trithia-2,8,11,14,27,30,33,36,39,42,45,53,55,57,65,68-hexadecazaoctacyclo[59.8.5.323,55.271,74.153,57.04,8.017,19.017,23]octaconta-71,73,75-trien-38-yl]propanoic acid?

3-[(1S,4S,10S,13S,16R,26R,29S,32S,38S,41S,44S,47R,64R,67S)-47-[[(2S)-2-acetamidopropanoyl]amino]-26-acetyl-32-(4-amino-4-oxobutyl)-64-[[(2S)-1-amino-1-oxo-3-(propanoylamino)propan-2-yl]carbamoyl]-16-benzyl-44-[(2S)-butan-2-yl]-67-butyl-41-(2-carboxyethyl)-10-(carboxymethyl)-61-hydroxy-29-[(4-hydroxyphenyl)methyl]-13-methyl-3,9,12,15,28,31,34,37,40,43,46,52,58,66,69,78-hexadecaoxo-24,49,62-trithia-2,8,11,14,27,30,33,36,39,42,45,53,55,57,65,68-hexadecazaoctacyclo[59.8.5.323,55.271,74.153,57.04,8.017,19.017,23]octaconta-71,73,75-trien-38-yl]propanoic acid has a molecular weight of 2376.77 g/mol, XLogP of -2.68, 31 rotatable bonds, 23 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,4S,10S,13S,16R,26R,29S,32S,38S,41S,44S,47R,64R,67S)-47-[[(2S)-2-acetamidopropanoyl]amino]-26-acetyl-32-(4-amino-4-oxobutyl)-64-[[(2S)-1-amino-1-oxo-3-(propanoylamino)propan-2-yl]carbamoyl]-16-benzyl-44-[(2S)-butan-2-yl]-67-butyl-41-(2-carboxyethyl)-10-(carboxymethyl)-61-hydroxy-29-[(4-hydroxyphenyl)methyl]-13-methyl-3,9,12,15,28,31,34,37,40,43,46,52,58,66,69,78-hexadecaoxo-24,49,62-trithia-2,8,11,14,27,30,33,36,39,42,45,53,55,57,65,68-hexadecazaoctacyclo[59.8.5.323,55.271,74.153,57.04,8.017,19.017,23]octaconta-71,73,75-trien-38-yl]propanoic acid is sourced from PubChem (CID 167299015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).