3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-27-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid

C111H165N25O23S — CID 154980678

About 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-27-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-27-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid (PubChem CID 154980678) has the molecular formula C111H165N25O23S and a molecular weight of 2249.76 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-27-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-27-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid
• PubChem CID: 154980678
• Molecular Formula: C111H165N25O23S
• Molecular Weight: 2249.76 g/mol
• Exact Mass: 2248.22
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-27-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(=O)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCN)C(=O)N1)C(N)=O
• InChI: InChI=1S/C111H165N25O23S/c1-8-11-14-15-16-17-18-19-20-21-22-23-24-40-93(140)117-51-30-29-36-78(97(115)145)122-94(141)62-120-99(147)87-64-160-65-95(142)123-84(53-68-41-43-72(137)44-42-68)107(155)132(5)67(4)98(146)129-86(58-92(114)139)110(158)135-52-31-39-89(135)105(153)128-83(56-71-61-116-66-121-71)103(151)126-81(45-46-96(143)144)109(157)136-63-73(138)57-91(136)106(154)127-82(54-69-59-118-76-34-27-25-32-74(69)76)102(150)124-79(47-49-112)100(148)130-85(55-70-60-119-77-35-28-26-33-75(70)77)108(156)134(7)90(38-13-10-3)111(159)133(6)88(37-12-9-2)104(152)125-80(48-50-113)101(149)131-87/h25-28,32-35,41-44,59-61,66-67,73,78-91,118-119,137-138H,8-24,29-31,36-40,45-58,62-65,112-113H2,1-7H3,(H2,114,139)(H2,115,145)(H,116,121)(H,117,140)(H,120,147)(H,122,141)(H,123,142)(H,124,150)(H,125,152)(H,126,151)(H,127,154)(H,128,153)(H,129,146)(H,130,148)(H,131,149)(H,143,144)/t67-,73+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-/m0/s1
• InChIKey: JQTLECRPDCQKNY-MBFJEFFKSA-N
• XLogP: 1.58
• TPSA: 726.99 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 26
• Rotatable Bonds: 47
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2249.76
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-27-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-27-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid (CID 154980678) is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-27-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-27-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-27-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid is CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(=O)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCN)C(=O)N1)C(N)=O.

What is the InChIKey of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-27-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid?

The InChIKey is JQTLECRPDCQKNY-MBFJEFFKSA-N. The full InChI is InChI=1S/C111H165N25O23S/c1-8-11-14-15-16-17-18-19-20-21-22-23-24-40-93(140)117-51-30-29-36-78(97(115)145)122-94(141)62-120-99(147)87-64-160-65-95(142)123-84(53-68-41-43-72(137)44-42-68)107(155)132(5)67(4)98(146)129-86(58-92(114)139)110(158)135-52-31-39-89(135)105(153)128-83(56-71-61-116-66-121-71)103(151)126-81(45-46-96(143)144)109(157)136-63-73(138)57-91(136)106(154)127-82(54-69-59-118-76-34-27-25-32-74(69)76)102(150)124-79(47-49-112)100(148)130-85(55-70-60-119-77-35-28-26-33-75(70)77)108(156)134(7)90(38-13-10-3)111(159)133(6)88(37-12-9-2)104(152)125-80(48-50-113)101(149)131-87/h25-28,32-35,41-44,59-61,66-67,73,78-91,118-119,137-138H,8-24,29-31,36-40,45-58,62-65,112-113H2,1-7H3,(H2,114,139)(H2,115,145)(H,116,121)(H,117,140)(H,120,147)(H,122,141)(H,123,142)(H,124,150)(H,125,152)(H,126,151)(H,127,154)(H,128,153)(H,129,146)(H,130,148)(H,131,149)(H,143,144)/t67-,73+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-27-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid?

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-27-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid has a molecular weight of 2249.76 g/mol, XLogP of 1.58, 47 rotatable bonds, 22 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-27-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid is sourced from PubChem (CID 154980678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).