(3S)-3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-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]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-4-oxobutanoic acid

C111H160N24O27S — CID 121336641

About (3S)-3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-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]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-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]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 121336641) has the molecular formula C111H160N24O27S and a molecular weight of 2294.71 g/mol. Its IUPAC name is (3S)-3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-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]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-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]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 121336641
• Molecular Formula: C111H160N24O27S
• Molecular Weight: 2294.71 g/mol
• Exact Mass: 2293.16
• IUPAC Name: (3S)-3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-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]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)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](CO)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](CC(C)C)C(=O)N1)C(N)=O
• InChI: InChI=1S/C111H160N24O27S/c1-10-13-16-17-18-19-20-21-37-91(140)115-44-27-26-33-75(96(113)147)122-102(153)80(53-95(145)146)120-92(141)57-118-98(149)85-60-163-61-93(142)121-81(47-65-38-40-69(137)41-39-65)107(158)131(7)64(6)97(148)127-83(52-90(112)139)110(161)134-45-28-36-87(134)105(156)126-79(50-68-56-114-62-119-68)101(152)123-76(42-43-94(143)144)109(160)135-58-70(138)51-89(135)106(157)125-78(48-66-54-116-73-31-24-22-29-71(66)73)100(151)129-84(59-136)103(154)128-82(49-67-55-117-74-32-25-23-30-72(67)74)108(159)133(9)88(35-15-12-3)111(162)132(8)86(34-14-11-2)104(155)124-77(46-63(4)5)99(150)130-85/h22-25,29-32,38-41,54-56,62-64,70,75-89,116-117,136-138H,10-21,26-28,33-37,42-53,57-61H2,1-9H3,(H2,112,139)(H2,113,147)(H,114,119)(H,115,140)(H,118,149)(H,120,141)(H,121,142)(H,122,153)(H,123,152)(H,124,155)(H,125,157)(H,126,156)(H,127,148)(H,128,154)(H,129,151)(H,130,150)(H,143,144)(H,145,146)/t64-,70+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-/m0/s1
• InChIKey: VGVIJIVLZHJCII-FJQMRURXSA-N
• XLogP: -0.07
• TPSA: 761.58 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 27
• Rotatable Bonds: 45
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2294.71
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-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]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-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]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-4-oxobutanoic acid (CID 121336641) is (3S)-3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-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]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-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]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-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]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-4-oxobutanoic acid is CCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)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](CO)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](CC(C)C)C(=O)N1)C(N)=O.

What is the InChIKey of (3S)-3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-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]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is VGVIJIVLZHJCII-FJQMRURXSA-N. The full InChI is InChI=1S/C111H160N24O27S/c1-10-13-16-17-18-19-20-21-37-91(140)115-44-27-26-33-75(96(113)147)122-102(153)80(53-95(145)146)120-92(141)57-118-98(149)85-60-163-61-93(142)121-81(47-65-38-40-69(137)41-39-65)107(158)131(7)64(6)97(148)127-83(52-90(112)139)110(161)134-45-28-36-87(134)105(156)126-79(50-68-56-114-62-119-68)101(152)123-76(42-43-94(143)144)109(160)135-58-70(138)51-89(135)106(157)125-78(48-66-54-116-73-31-24-22-29-71(66)73)100(151)129-84(59-136)103(154)128-82(49-67-55-117-74-32-25-23-30-72(67)74)108(159)133(9)88(35-15-12-3)111(162)132(8)86(34-14-11-2)104(155)124-77(46-63(4)5)99(150)130-85/h22-25,29-32,38-41,54-56,62-64,70,75-89,116-117,136-138H,10-21,26-28,33-37,42-53,57-61H2,1-9H3,(H2,112,139)(H2,113,147)(H,114,119)(H,115,140)(H,118,149)(H,120,141)(H,121,142)(H,122,153)(H,123,152)(H,124,155)(H,125,157)(H,126,156)(H,127,148)(H,128,154)(H,129,151)(H,130,150)(H,143,144)(H,145,146)/t64-,70+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-/m0/s1.

What are the key properties of (3S)-3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-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]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-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]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 2294.71 g/mol, XLogP of -0.07, 45 rotatable bonds, 23 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-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]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 121336641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).