3-[(2S,8S,14S,17R,20S,24E,32S)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[1-[[(2S)-1-[[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)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(2-methylpropyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic acid

C97H142N18O23 — CID 158039733

About 3-[(2S,8S,14S,17R,20S,24E,32S)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[1-[[(2S)-1-[[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)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(2-methylpropyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic acid

3-[(2S,8S,14S,17R,20S,24E,32S)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[1-[[(2S)-1-[[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)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(2-methylpropyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic acid (PubChem CID 158039733) has the molecular formula C97H142N18O23 and a molecular weight of 1928.31 g/mol. Its IUPAC name is 3-[(2S,8S,14S,17R,20S,24E,32S)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[1-[[(2S)-1-[[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)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(2-methylpropyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S,8S,14S,17R,20S,24E,32S)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[1-[[(2S)-1-[[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)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(2-methylpropyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic acid
• PubChem CID: 158039733
• Molecular Formula: C97H142N18O23
• Molecular Weight: 1928.31 g/mol
• Exact Mass: 1927.05
• IUPAC Name: 3-[(2S,8S,14S,17R,20S,24E,32S)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[1-[[(2S)-1-[[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)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(2-methylpropyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic 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)CCCCCC/C=C\CCC[C@@](C)(C(=O)NC(C)C(=O)N[C@@H](C)C(=O)NC(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](CC(C)C)CN[C@@H](CCC(N)=O)C(=O)C(=O)C(C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C97H142N18O23/c1-52(2)44-66-51-102-70(38-40-76(98)119)82(125)81(124)57(8)104-89(132)75(48-65-50-101-69-33-27-26-32-68(65)69)110-90(133)73(47-64-34-36-67(118)37-35-64)109-88(131)71(39-41-77(120)121)112-95(138)97(15,115-92(135)74(46-63-30-24-23-25-31-63)111-93(136)78(61(12)116)113-91(134)72(45-53(3)4)108-62(13)117)43-29-22-20-18-16-17-19-21-28-42-96(14,114-87(66)130)94(137)107-60(11)86(129)106-59(10)85(128)105-58(9)84(127)103-56(7)80(123)79(122)55(6)100-49-54(5)83(99)126/h17,19,23-27,30-37,50,52-61,66,70-75,78,100-102,116,118H,16,18,20-22,28-29,38-49,51H2,1-15H3,(H2,98,119)(H2,99,126)(H,103,127)(H,104,132)(H,105,128)(H,106,129)(H,107,137)(H,108,117)(H,109,131)(H,110,133)(H,111,136)(H,112,138)(H,113,134)(H,114,130)(H,115,135)(H,120,121)/b19-17-/t54-,55-,56-,57?,58?,59-,60?,61+,66+,70-,71-,72-,73?,74-,75-,78-,96-,97-/m0/s1
• InChIKey: FIEVSPFPGFTTTB-RANIPTTASA-N
• XLogP: 0.74
• TPSA: 650.37 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 24
• Rotatable Bonds: 39
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1928.31
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	24

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 3-[(2S,8S,14S,17R,20S,24E,32S)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[1-[[(2S)-1-[[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)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(2-methylpropyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic acid?

The IUPAC name of 3-[(2S,8S,14S,17R,20S,24E,32S)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[1-[[(2S)-1-[[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)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(2-methylpropyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic acid (CID 158039733) is 3-[(2S,8S,14S,17R,20S,24E,32S)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[1-[[(2S)-1-[[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)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(2-methylpropyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S,8S,14S,17R,20S,24E,32S)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[1-[[(2S)-1-[[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)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(2-methylpropyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S,8S,14S,17R,20S,24E,32S)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[1-[[(2S)-1-[[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)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(2-methylpropyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic 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)CCCCCC/C=C\CCC[C@@](C)(C(=O)NC(C)C(=O)N[C@@H](C)C(=O)NC(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](CC(C)C)CN[C@@H](CCC(N)=O)C(=O)C(=O)C(C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O.

What is the InChIKey of 3-[(2S,8S,14S,17R,20S,24E,32S)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[1-[[(2S)-1-[[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)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(2-methylpropyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic acid?

The InChIKey is FIEVSPFPGFTTTB-RANIPTTASA-N. The full InChI is InChI=1S/C97H142N18O23/c1-52(2)44-66-51-102-70(38-40-76(98)119)82(125)81(124)57(8)104-89(132)75(48-65-50-101-69-33-27-26-32-68(65)69)110-90(133)73(47-64-34-36-67(118)37-35-64)109-88(131)71(39-41-77(120)121)112-95(138)97(15,115-92(135)74(46-63-30-24-23-25-31-63)111-93(136)78(61(12)116)113-91(134)72(45-53(3)4)108-62(13)117)43-29-22-20-18-16-17-19-21-28-42-96(14,114-87(66)130)94(137)107-60(11)86(129)106-59(10)85(128)105-58(9)84(127)103-56(7)80(123)79(122)55(6)100-49-54(5)83(99)126/h17,19,23-27,30-37,50,52-61,66,70-75,78,100-102,116,118H,16,18,20-22,28-29,38-49,51H2,1-15H3,(H2,98,119)(H2,99,126)(H,103,127)(H,104,132)(H,105,128)(H,106,129)(H,107,137)(H,108,117)(H,109,131)(H,110,133)(H,111,136)(H,112,138)(H,113,134)(H,114,130)(H,115,135)(H,120,121)/b19-17-/t54-,55-,56-,57?,58?,59-,60?,61+,66+,70-,71-,72-,73?,74-,75-,78-,96-,97-/m0/s1.

What are the key properties of 3-[(2S,8S,14S,17R,20S,24E,32S)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[1-[[(2S)-1-[[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)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(2-methylpropyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic acid?

3-[(2S,8S,14S,17R,20S,24E,32S)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[1-[[(2S)-1-[[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)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(2-methylpropyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic acid has a molecular weight of 1928.31 g/mol, XLogP of 0.74, 39 rotatable bonds, 21 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,8S,14S,17R,20S,24E,32S)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[1-[[(2S)-1-[[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)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(2-methylpropyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic acid is sourced from PubChem (CID 158039733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).