4-[[(2S,5S,8R,11S,14S,17R,20S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-2-(2-carboxyethyl)-17-(cyclobutylmethyl)-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,10,13,19-pentazacyclotritriacont-24-en-5-yl]methyl]benzoic acid

C100H143N17O24 — CID 160736443

About 4-[[(2S,5S,8R,11S,14S,17R,20S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-2-(2-carboxyethyl)-17-(cyclobutylmethyl)-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,10,13,19-pentazacyclotritriacont-24-en-5-yl]methyl]benzoic acid

4-[[(2S,5S,8R,11S,14S,17R,20S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-2-(2-carboxyethyl)-17-(cyclobutylmethyl)-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,10,13,19-pentazacyclotritriacont-24-en-5-yl]methyl]benzoic acid (PubChem CID 160736443) has the molecular formula C100H143N17O24 and a molecular weight of 1967.34 g/mol. Its IUPAC name is 4-[[(2S,5S,8R,11S,14S,17R,20S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-2-(2-carboxyethyl)-17-(cyclobutylmethyl)-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,10,13,19-pentazacyclotritriacont-24-en-5-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S,5S,8R,11S,14S,17R,20S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-2-(2-carboxyethyl)-17-(cyclobutylmethyl)-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,10,13,19-pentazacyclotritriacont-24-en-5-yl]methyl]benzoic acid
• PubChem CID: 160736443
• Molecular Formula: C100H143N17O24
• Molecular Weight: 1967.34 g/mol
• Exact Mass: 1966.05
• IUPAC Name: 4-[[(2S,5S,8R,11S,14S,17R,20S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-2-(2-carboxyethyl)-17-(cyclobutylmethyl)-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,10,13,19-pentazacyclotritriacont-24-en-5-yl]methyl]benzoic acid
• SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCCC=CCCC[C@@](C)(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(=O)[C@H](C)NC[C@H](C)C(N)=O)NC(=O)[C@H](CC2CCC2)CC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C100H143N17O24/c1-54(2)45-76(110-63(11)119)93(135)115-82(62(10)118)95(137)113-77(48-65-29-22-21-23-30-65)94(136)117-100(13)44-27-20-18-16-14-15-17-19-26-43-99(12,97(140)109-61(9)88(130)107-59(7)87(129)106-58(6)86(128)105-57(5)84(126)83(125)56(4)103-52-55(3)85(102)127)116-91(133)68(46-64-31-28-32-64)50-78(120)73(39-41-80(101)122)111-89(131)60(8)108-90(132)69(49-70-53-104-72-34-25-24-33-71(70)72)51-79(121)75(47-66-35-37-67(38-36-66)96(138)139)112-92(134)74(114-98(100)141)40-42-81(123)124/h15,17,21-25,29-30,33-38,53-62,64,68-69,73-77,82,103-104,118H,14,16,18-20,26-28,31-32,39-52H2,1-13H3,(H2,101,122)(H2,102,127)(H,105,128)(H,106,129)(H,107,130)(H,108,132)(H,109,140)(H,110,119)(H,111,131)(H,112,134)(H,113,137)(H,114,141)(H,115,135)(H,116,133)(H,117,136)(H,123,124)(H,138,139)/t55-,56-,57-,58-,59-,60-,61-,62+,68+,69+,73-,74-,75-,76-,77-,82-,99-,100+/m0/s1
• InChIKey: YXVRJBRMLYLQKH-NMUZYDDXSA-N
• XLogP: 2.31
• TPSA: 655.41 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 23
• Rotatable Bonds: 40
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1967.34
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5S,8R,11S,14S,17R,20S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-2-(2-carboxyethyl)-17-(cyclobutylmethyl)-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,10,13,19-pentazacyclotritriacont-24-en-5-yl]methyl]benzoic acid?

The IUPAC name of 4-[[(2S,5S,8R,11S,14S,17R,20S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-2-(2-carboxyethyl)-17-(cyclobutylmethyl)-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,10,13,19-pentazacyclotritriacont-24-en-5-yl]methyl]benzoic acid (CID 160736443) is 4-[[(2S,5S,8R,11S,14S,17R,20S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-2-(2-carboxyethyl)-17-(cyclobutylmethyl)-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,10,13,19-pentazacyclotritriacont-24-en-5-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[(2S,5S,8R,11S,14S,17R,20S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-2-(2-carboxyethyl)-17-(cyclobutylmethyl)-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,10,13,19-pentazacyclotritriacont-24-en-5-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[(2S,5S,8R,11S,14S,17R,20S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-2-(2-carboxyethyl)-17-(cyclobutylmethyl)-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,10,13,19-pentazacyclotritriacont-24-en-5-yl]methyl]benzoic acid is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCCC=CCCC[C@@](C)(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(=O)[C@H](C)NC[C@H](C)C(N)=O)NC(=O)[C@H](CC2CCC2)CC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O.

What is the InChIKey of 4-[[(2S,5S,8R,11S,14S,17R,20S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-2-(2-carboxyethyl)-17-(cyclobutylmethyl)-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,10,13,19-pentazacyclotritriacont-24-en-5-yl]methyl]benzoic acid?

The InChIKey is YXVRJBRMLYLQKH-NMUZYDDXSA-N. The full InChI is InChI=1S/C100H143N17O24/c1-54(2)45-76(110-63(11)119)93(135)115-82(62(10)118)95(137)113-77(48-65-29-22-21-23-30-65)94(136)117-100(13)44-27-20-18-16-14-15-17-19-26-43-99(12,97(140)109-61(9)88(130)107-59(7)87(129)106-58(6)86(128)105-57(5)84(126)83(125)56(4)103-52-55(3)85(102)127)116-91(133)68(46-64-31-28-32-64)50-78(120)73(39-41-80(101)122)111-89(131)60(8)108-90(132)69(49-70-53-104-72-34-25-24-33-71(70)72)51-79(121)75(47-66-35-37-67(38-36-66)96(138)139)112-92(134)74(114-98(100)141)40-42-81(123)124/h15,17,21-25,29-30,33-38,53-62,64,68-69,73-77,82,103-104,118H,14,16,18-20,26-28,31-32,39-52H2,1-13H3,(H2,101,122)(H2,102,127)(H,105,128)(H,106,129)(H,107,130)(H,108,132)(H,109,140)(H,110,119)(H,111,131)(H,112,134)(H,113,137)(H,114,141)(H,115,135)(H,116,133)(H,117,136)(H,123,124)(H,138,139)/t55-,56-,57-,58-,59-,60-,61-,62+,68+,69+,73-,74-,75-,76-,77-,82-,99-,100+/m0/s1.

What are the key properties of 4-[[(2S,5S,8R,11S,14S,17R,20S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-2-(2-carboxyethyl)-17-(cyclobutylmethyl)-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,10,13,19-pentazacyclotritriacont-24-en-5-yl]methyl]benzoic acid?

4-[[(2S,5S,8R,11S,14S,17R,20S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-2-(2-carboxyethyl)-17-(cyclobutylmethyl)-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,10,13,19-pentazacyclotritriacont-24-en-5-yl]methyl]benzoic acid has a molecular weight of 1967.34 g/mol, XLogP of 2.31, 40 rotatable bonds, 20 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,5S,8R,11S,14S,17R,20S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-2-(2-carboxyethyl)-17-(cyclobutylmethyl)-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,10,13,19-pentazacyclotritriacont-24-en-5-yl]methyl]benzoic acid is sourced from PubChem (CID 160736443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).