3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[[2-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-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-6-(3H-pyrrol-4-ylmethyl)-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

C107H156N24O23S — CID 157152972

About 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[[2-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-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-6-(3H-pyrrol-4-ylmethyl)-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)-15-(2-amino-2-oxoethyl)-27-[[2-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-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-6-(3H-pyrrol-4-ylmethyl)-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 157152972) has the molecular formula C107H156N24O23S and a molecular weight of 2178.64 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)-15-(2-amino-2-oxoethyl)-27-[[2-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-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-6-(3H-pyrrol-4-ylmethyl)-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)-15-(2-amino-2-oxoethyl)-27-[[2-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-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-6-(3H-pyrrol-4-ylmethyl)-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: 157152972
• Molecular Formula: C107H156N24O23S
• Molecular Weight: 2178.64 g/mol
• Exact Mass: 2177.15
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[[2-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-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-6-(3H-pyrrol-4-ylmethyl)-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: CCCCCCCCCCC(=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](CC2=CN=CC2)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/C107H156N24O23S/c1-8-11-14-15-16-17-18-19-35-89(135)113-47-25-24-31-74(93(111)140)117-90(136)59-116-95(142)83-61-155-62-91(137)118-80(50-64-36-38-68(132)39-37-64)103(150)127(5)63(4)94(141)124-82(55-88(110)134)106(153)130-49-26-34-85(130)101(148)122-78(51-65-44-48-112-56-65)98(145)121-77(40-41-92(138)139)105(152)131-60-69(133)54-87(131)102(149)123-79(52-66-57-114-72-29-22-20-27-70(66)72)99(146)119-75(42-45-108)96(143)125-81(53-67-58-115-73-30-23-21-28-71(67)73)104(151)129(7)86(33-13-10-3)107(154)128(6)84(32-12-9-2)100(147)120-76(43-46-109)97(144)126-83/h20-23,27-30,36-39,48,56-58,63,69,74-87,114-115,132-133H,8-19,24-26,31-35,40-47,49-55,59-62,108-109H2,1-7H3,(H2,110,134)(H2,111,140)(H,113,135)(H,116,142)(H,117,136)(H,118,137)(H,119,146)(H,120,147)(H,121,145)(H,122,148)(H,123,149)(H,124,141)(H,125,143)(H,126,144)(H,138,139)/t63-,69+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-/m0/s1
• InChIKey: ALLWDXZPMGMKAH-VMGAHOALSA-N
• XLogP: 0.42
• TPSA: 710.67 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 26
• Rotatable Bonds: 42
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2178.64
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	21
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)-15-(2-amino-2-oxoethyl)-27-[[2-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-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-6-(3H-pyrrol-4-ylmethyl)-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)-15-(2-amino-2-oxoethyl)-27-[[2-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-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-6-(3H-pyrrol-4-ylmethyl)-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 157152972) is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[[2-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-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-6-(3H-pyrrol-4-ylmethyl)-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)-15-(2-amino-2-oxoethyl)-27-[[2-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-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-6-(3H-pyrrol-4-ylmethyl)-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)-15-(2-amino-2-oxoethyl)-27-[[2-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-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-6-(3H-pyrrol-4-ylmethyl)-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 CCCCCCCCCCC(=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](CC2=CN=CC2)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)-15-(2-amino-2-oxoethyl)-27-[[2-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-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-6-(3H-pyrrol-4-ylmethyl)-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 ALLWDXZPMGMKAH-VMGAHOALSA-N. The full InChI is InChI=1S/C107H156N24O23S/c1-8-11-14-15-16-17-18-19-35-89(135)113-47-25-24-31-74(93(111)140)117-90(136)59-116-95(142)83-61-155-62-91(137)118-80(50-64-36-38-68(132)39-37-64)103(150)127(5)63(4)94(141)124-82(55-88(110)134)106(153)130-49-26-34-85(130)101(148)122-78(51-65-44-48-112-56-65)98(145)121-77(40-41-92(138)139)105(152)131-60-69(133)54-87(131)102(149)123-79(52-66-57-114-72-29-22-20-27-70(66)72)99(146)119-75(42-45-108)96(143)125-81(53-67-58-115-73-30-23-21-28-71(67)73)104(151)129(7)86(33-13-10-3)107(154)128(6)84(32-12-9-2)100(147)120-76(43-46-109)97(144)126-83/h20-23,27-30,36-39,48,56-58,63,69,74-87,114-115,132-133H,8-19,24-26,31-35,40-47,49-55,59-62,108-109H2,1-7H3,(H2,110,134)(H2,111,140)(H,113,135)(H,116,142)(H,117,136)(H,118,137)(H,119,146)(H,120,147)(H,121,145)(H,122,148)(H,123,149)(H,124,141)(H,125,143)(H,126,144)(H,138,139)/t63-,69+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-/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)-15-(2-amino-2-oxoethyl)-27-[[2-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-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-6-(3H-pyrrol-4-ylmethyl)-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)-15-(2-amino-2-oxoethyl)-27-[[2-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-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-6-(3H-pyrrol-4-ylmethyl)-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 2178.64 g/mol, XLogP of 0.42, 42 rotatable bonds, 21 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)-15-(2-amino-2-oxoethyl)-27-[[2-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-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-6-(3H-pyrrol-4-ylmethyl)-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 157152972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).