(3S)-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4S,7S,13R,16S,22S,25S,28S,31R,34S)-22-(2-aminoethyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-[2-(1H-imidazol-4-yl)ethyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid

C89H134N20O28S2 — CID 170179681

About (3S)-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4S,7S,13R,16S,22S,25S,28S,31R,34S)-22-(2-aminoethyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-[2-(1H-imidazol-4-yl)ethyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid

(3S)-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4S,7S,13R,16S,22S,25S,28S,31R,34S)-22-(2-aminoethyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-[2-(1H-imidazol-4-yl)ethyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid (PubChem CID 170179681) has the molecular formula C89H134N20O28S2 and a molecular weight of 1996.30 g/mol. Its IUPAC name is (3S)-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4S,7S,13R,16S,22S,25S,28S,31R,34S)-22-(2-aminoethyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-[2-(1H-imidazol-4-yl)ethyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4S,7S,13R,16S,22S,25S,28S,31R,34S)-22-(2-aminoethyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-[2-(1H-imidazol-4-yl)ethyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid
• PubChem CID: 170179681
• Molecular Formula: C89H134N20O28S2
• Molecular Weight: 1996.30 g/mol
• Exact Mass: 1994.91
• IUPAC Name: (3S)-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4S,7S,13R,16S,22S,25S,28S,31R,34S)-22-(2-aminoethyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-[2-(1H-imidazol-4-yl)ethyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid
• SMILES: CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@H](C(N)=O)C(C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCN)NC(=O)[C@H](CCc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC1=O
• InChI: InChI=1S/C89H134N20O28S2/c1-51(2)40-66-86(126)108-76(52(3)4)89(129)105-68(42-57-45-95-62-15-11-9-13-60(57)62)84(124)107-71(88(128)109-77(54(6)110)78(91)118)49-139-138-48-70(106-85(125)69(43-75(116)117)100-72(112)21-24-130-26-28-132-30-32-134-34-36-136-38-39-137-37-35-135-33-31-133-29-27-131-25-23-93-55(7)111)87(127)98-53(5)79(119)103-67(41-56-44-94-61-14-10-8-12-59(56)61)83(123)101-64(17-16-58-46-92-50-97-58)82(122)102-65(20-22-90)80(120)96-47-73(113)99-63(81(121)104-66)18-19-74(114)115/h8-15,44-46,50-54,63-71,76-77,94-95,110H,16-43,47-49,90H2,1-7H3,(H2,91,118)(H,92,97)(H,93,111)(H,96,120)(H,98,127)(H,99,113)(H,100,112)(H,101,123)(H,102,122)(H,103,119)(H,104,121)(H,105,129)(H,106,125)(H,107,124)(H,108,126)(H,109,128)(H,114,115)(H,116,117)/t53-,54?,63+,64+,65+,66-,67+,68+,69+,70-,71-,76?,77+/m1/s1
• InChIKey: NYOWNTHUEIIIBA-XFMPRKNVSA-N
• XLogP: -3.95
• TPSA: 705.44 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 30
• Rotatable Bonds: 51
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1996.30
LogP ≤ 5	-3.95
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4S,7S,13R,16S,22S,25S,28S,31R,34S)-22-(2-aminoethyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-[2-(1H-imidazol-4-yl)ethyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4S,7S,13R,16S,22S,25S,28S,31R,34S)-22-(2-aminoethyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-[2-(1H-imidazol-4-yl)ethyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid (CID 170179681) is (3S)-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4S,7S,13R,16S,22S,25S,28S,31R,34S)-22-(2-aminoethyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-[2-(1H-imidazol-4-yl)ethyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4S,7S,13R,16S,22S,25S,28S,31R,34S)-22-(2-aminoethyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-[2-(1H-imidazol-4-yl)ethyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4S,7S,13R,16S,22S,25S,28S,31R,34S)-22-(2-aminoethyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-[2-(1H-imidazol-4-yl)ethyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid is CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@H](C(N)=O)C(C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCN)NC(=O)[C@H](CCc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC1=O.

What is the InChIKey of (3S)-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4S,7S,13R,16S,22S,25S,28S,31R,34S)-22-(2-aminoethyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-[2-(1H-imidazol-4-yl)ethyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid?

The InChIKey is NYOWNTHUEIIIBA-XFMPRKNVSA-N. The full InChI is InChI=1S/C89H134N20O28S2/c1-51(2)40-66-86(126)108-76(52(3)4)89(129)105-68(42-57-45-95-62-15-11-9-13-60(57)62)84(124)107-71(88(128)109-77(54(6)110)78(91)118)49-139-138-48-70(106-85(125)69(43-75(116)117)100-72(112)21-24-130-26-28-132-30-32-134-34-36-136-38-39-137-37-35-135-33-31-133-29-27-131-25-23-93-55(7)111)87(127)98-53(5)79(119)103-67(41-56-44-94-61-14-10-8-12-59(56)61)83(123)101-64(17-16-58-46-92-50-97-58)82(122)102-65(20-22-90)80(120)96-47-73(113)99-63(81(121)104-66)18-19-74(114)115/h8-15,44-46,50-54,63-71,76-77,94-95,110H,16-43,47-49,90H2,1-7H3,(H2,91,118)(H,92,97)(H,93,111)(H,96,120)(H,98,127)(H,99,113)(H,100,112)(H,101,123)(H,102,122)(H,103,119)(H,104,121)(H,105,129)(H,106,125)(H,107,124)(H,108,126)(H,109,128)(H,114,115)(H,116,117)/t53-,54?,63+,64+,65+,66-,67+,68+,69+,70-,71-,76?,77+/m1/s1.

What are the key properties of (3S)-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4S,7S,13R,16S,22S,25S,28S,31R,34S)-22-(2-aminoethyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-[2-(1H-imidazol-4-yl)ethyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid?

(3S)-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4S,7S,13R,16S,22S,25S,28S,31R,34S)-22-(2-aminoethyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-[2-(1H-imidazol-4-yl)ethyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid has a molecular weight of 1996.30 g/mol, XLogP of -3.95, 51 rotatable bonds, 22 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[(4S,7S,13R,16S,22S,25S,28S,31R,34S)-22-(2-aminoethyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-[2-(1H-imidazol-4-yl)ethyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 170179681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).