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

C88H126F2N16O21 — CID 159898144

About 3-[(2S,8S,14S,17R,20S,24E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(3-methylbutyl)-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,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(3-methylbutyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic acid (PubChem CID 159898144) has the molecular formula C88H126F2N16O21 and a molecular weight of 1782.06 g/mol. Its IUPAC name is 3-[(2S,8S,14S,17R,20S,24E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(3-methylbutyl)-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,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(3-methylbutyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic acid
• PubChem CID: 159898144
• Molecular Formula: C88H126F2N16O21
• Molecular Weight: 1782.06 g/mol
• Exact Mass: 1780.93
• IUPAC Name: 3-[(2S,8S,14S,17R,20S,24E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(3-methylbutyl)-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](Cc1ccc(F)c(F)c1)C(=O)N[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CO)C(=O)NC(C)C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CCC(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/C88H126F2N16O21/c1-47(2)25-29-56-44-94-63(33-35-70(91)111)74(115)73(114)49(5)95-79(120)68(43-57-45-93-62-24-20-19-23-59(57)62)100-80(121)66(41-54-26-30-58(110)31-27-54)99-78(119)64(34-36-71(112)113)102-85(126)88(11,106-83(124)67(42-55-28-32-60(89)61(90)40-55)101-84(125)72(52(8)108)104-81(122)65(39-48(3)4)98-53(9)109)38-22-18-16-14-12-13-15-17-21-37-87(10,105-77(56)118)86(127)103-69(46-107)82(123)97-51(7)76(117)96-50(6)75(92)116/h13,15,19-20,23-24,26-28,30-32,40,45,47-52,56,63-69,72,93-94,107-108,110H,12,14,16-18,21-22,25,29,33-39,41-44,46H2,1-11H3,(H2,91,111)(H2,92,116)(H,95,120)(H,96,117)(H,97,123)(H,98,109)(H,99,119)(H,100,121)(H,101,125)(H,102,126)(H,103,127)(H,104,122)(H,105,118)(H,106,124)(H,112,113)/b15-13-/t49?,50-,51?,52+,56+,63-,64-,65-,66?,67-,68-,69-,72-,87-,88+/m0/s1
• InChIKey: NVPODKLHTMJPBJ-XQNRYTQGSA-N
• XLogP: 1.12
• TPSA: 595.33 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1782.06
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	21

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,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(3-methylbutyl)-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,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(3-methylbutyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic acid (CID 159898144) is 3-[(2S,8S,14S,17R,20S,24E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(3-methylbutyl)-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,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(3-methylbutyl)-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,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(3-methylbutyl)-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](Cc1ccc(F)c(F)c1)C(=O)N[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CO)C(=O)NC(C)C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CCC(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,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(3-methylbutyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic acid?

The InChIKey is NVPODKLHTMJPBJ-XQNRYTQGSA-N. The full InChI is InChI=1S/C88H126F2N16O21/c1-47(2)25-29-56-44-94-63(33-35-70(91)111)74(115)73(114)49(5)95-79(120)68(43-57-45-93-62-24-20-19-23-59(57)62)100-80(121)66(41-54-26-30-58(110)31-27-54)99-78(119)64(34-36-71(112)113)102-85(126)88(11,106-83(124)67(42-55-28-32-60(89)61(90)40-55)101-84(125)72(52(8)108)104-81(122)65(39-48(3)4)98-53(9)109)38-22-18-16-14-12-13-15-17-21-37-87(10,105-77(56)118)86(127)103-69(46-107)82(123)97-51(7)76(117)96-50(6)75(92)116/h13,15,19-20,23-24,26-28,30-32,40,45,47-52,56,63-69,72,93-94,107-108,110H,12,14,16-18,21-22,25,29,33-39,41-44,46H2,1-11H3,(H2,91,111)(H2,92,116)(H,95,120)(H,96,117)(H,97,123)(H,98,109)(H,99,119)(H,100,121)(H,101,125)(H,102,126)(H,103,127)(H,104,122)(H,105,118)(H,106,124)(H,112,113)/b15-13-/t49?,50-,51?,52+,56+,63-,64-,65-,66?,67-,68-,69-,72-,87-,88+/m0/s1.

What are the key properties of 3-[(2S,8S,14S,17R,20S,24E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(3-methylbutyl)-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,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(3-methylbutyl)-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 1782.06 g/mol, XLogP of 1.12, 33 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,8S,14S,17R,20S,24E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(3-methylbutyl)-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 159898144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).