(3S)-4-amino-3-[[(2S)-2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-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-27-yl]acetyl]amino]acetyl]amino]pent-4-ynoyl]amino]-4-oxobutanoic acid

C103H142N24O25S — CID 154980654

About (3S)-4-amino-3-[[(2S)-2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-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-27-yl]acetyl]amino]acetyl]amino]pent-4-ynoyl]amino]-4-oxobutanoic acid

(3S)-4-amino-3-[[(2S)-2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-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-27-yl]acetyl]amino]acetyl]amino]pent-4-ynoyl]amino]-4-oxobutanoic acid (PubChem CID 154980654) has the molecular formula C103H142N24O25S and a molecular weight of 2148.48 g/mol. Its IUPAC name is (3S)-4-amino-3-[[(2S)-2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-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-27-yl]acetyl]amino]acetyl]amino]pent-4-ynoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-amino-3-[[(2S)-2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-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-27-yl]acetyl]amino]acetyl]amino]pent-4-ynoyl]amino]-4-oxobutanoic acid
• PubChem CID: 154980654
• Molecular Formula: C103H142N24O25S
• Molecular Weight: 2148.48 g/mol
• Exact Mass: 2147.03
• IUPAC Name: (3S)-4-amino-3-[[(2S)-2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-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-27-yl]acetyl]amino]acetyl]amino]pent-4-ynoyl]amino]-4-oxobutanoic acid
• SMILES: C#CC[C@H](NC(=O)CNC(=O)C[C@@H]1CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)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](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(N)=O
• InChI: InChI=1S/C103H142N24O25S/c1-8-11-30-79-96(145)116-71(38-39-86(132)133)91(140)112-63(48-83(129)110-54-84(130)113-69(23-10-3)92(141)118-73(89(106)138)49-87(134)135)55-153-56-85(131)114-76(44-59-34-36-64(128)37-35-59)99(148)123(5)58(4)90(139)121-78(50-88(136)137)102(151)127-43-22-33-81(127)98(147)120-75(47-62-53-107-57-111-62)95(144)117-72(29-18-20-41-105)101(150)126-42-21-32-80(126)97(146)119-74(45-60-51-108-67-26-15-13-24-65(60)67)94(143)115-70(28-17-19-40-104)93(142)122-77(46-61-52-109-68-27-16-14-25-66(61)68)100(149)125(7)82(31-12-9-2)103(152)124(79)6/h3,13-16,24-27,34-37,51-53,57-58,63,69-82,108-109,128H,8-9,11-12,17-23,28-33,38-50,54-56,104-105H2,1-2,4-7H3,(H2,106,138)(H,107,111)(H,110,129)(H,112,140)(H,113,130)(H,114,131)(H,115,143)(H,116,145)(H,117,144)(H,118,141)(H,119,146)(H,120,147)(H,121,139)(H,122,142)(H,132,133)(H,134,135)(H,136,137)/t58-,63+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-/m0/s1
• InChIKey: YYLDJAOJLBSUCK-KZYDPSANSA-N
• XLogP: -1.62
• TPSA: 738.27 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 26
• Rotatable Bonds: 38
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2148.48
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[[(2S)-2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-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-27-yl]acetyl]amino]acetyl]amino]pent-4-ynoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-amino-3-[[(2S)-2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-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-27-yl]acetyl]amino]acetyl]amino]pent-4-ynoyl]amino]-4-oxobutanoic acid (CID 154980654) is (3S)-4-amino-3-[[(2S)-2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-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-27-yl]acetyl]amino]acetyl]amino]pent-4-ynoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-amino-3-[[(2S)-2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-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-27-yl]acetyl]amino]acetyl]amino]pent-4-ynoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-amino-3-[[(2S)-2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-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-27-yl]acetyl]amino]acetyl]amino]pent-4-ynoyl]amino]-4-oxobutanoic acid is C#CC[C@H](NC(=O)CNC(=O)C[C@@H]1CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)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](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(N)=O.

What is the InChIKey of (3S)-4-amino-3-[[(2S)-2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-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-27-yl]acetyl]amino]acetyl]amino]pent-4-ynoyl]amino]-4-oxobutanoic acid?

The InChIKey is YYLDJAOJLBSUCK-KZYDPSANSA-N. The full InChI is InChI=1S/C103H142N24O25S/c1-8-11-30-79-96(145)116-71(38-39-86(132)133)91(140)112-63(48-83(129)110-54-84(130)113-69(23-10-3)92(141)118-73(89(106)138)49-87(134)135)55-153-56-85(131)114-76(44-59-34-36-64(128)37-35-59)99(148)123(5)58(4)90(139)121-78(50-88(136)137)102(151)127-43-22-33-81(127)98(147)120-75(47-62-53-107-57-111-62)95(144)117-72(29-18-20-41-105)101(150)126-42-21-32-80(126)97(146)119-74(45-60-51-108-67-26-15-13-24-65(60)67)94(143)115-70(28-17-19-40-104)93(142)122-77(46-61-52-109-68-27-16-14-25-66(61)68)100(149)125(7)82(31-12-9-2)103(152)124(79)6/h3,13-16,24-27,34-37,51-53,57-58,63,69-82,108-109,128H,8-9,11-12,17-23,28-33,38-50,54-56,104-105H2,1-2,4-7H3,(H2,106,138)(H,107,111)(H,110,129)(H,112,140)(H,113,130)(H,114,131)(H,115,143)(H,116,145)(H,117,144)(H,118,141)(H,119,146)(H,120,147)(H,121,139)(H,122,142)(H,132,133)(H,134,135)(H,136,137)/t58-,63+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-/m0/s1.

What are the key properties of (3S)-4-amino-3-[[(2S)-2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-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-27-yl]acetyl]amino]acetyl]amino]pent-4-ynoyl]amino]-4-oxobutanoic acid?

(3S)-4-amino-3-[[(2S)-2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-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-27-yl]acetyl]amino]acetyl]amino]pent-4-ynoyl]amino]-4-oxobutanoic acid has a molecular weight of 2148.48 g/mol, XLogP of -1.62, 38 rotatable bonds, 22 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-amino-3-[[(2S)-2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-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-27-yl]acetyl]amino]acetyl]amino]pent-4-ynoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 154980654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).