3-[(2S,8S,11S,14S,17R,20S,24E,32R)-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)-32-[[(2R)-2-[(3,4-difluorophenyl)methyl]-4-oxopentanoyl]amino]-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

C79H109F2N13O18 — CID 160871614

About 3-[(2S,8S,11S,14S,17R,20S,24E,32R)-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)-32-[[(2R)-2-[(3,4-difluorophenyl)methyl]-4-oxopentanoyl]amino]-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,11S,14S,17R,20S,24E,32R)-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)-32-[[(2R)-2-[(3,4-difluorophenyl)methyl]-4-oxopentanoyl]amino]-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 160871614) has the molecular formula C79H109F2N13O18 and a molecular weight of 1566.81 g/mol. Its IUPAC name is 3-[(2S,8S,11S,14S,17R,20S,24E,32R)-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)-32-[[(2R)-2-[(3,4-difluorophenyl)methyl]-4-oxopentanoyl]amino]-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,11S,14S,17R,20S,24E,32R)-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)-32-[[(2R)-2-[(3,4-difluorophenyl)methyl]-4-oxopentanoyl]amino]-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: 160871614
• Molecular Formula: C79H109F2N13O18
• Molecular Weight: 1566.81 g/mol
• Exact Mass: 1565.80
• IUPAC Name: 3-[(2S,8S,11S,14S,17R,20S,24E,32R)-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)-32-[[(2R)-2-[(3,4-difluorophenyl)methyl]-4-oxopentanoyl]amino]-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)C[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@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O
• InChI: InChI=1S/C79H109F2N13O18/c1-44(2)22-26-51-41-85-59(30-32-64(82)98)67(102)66(101)46(4)86-73(108)62(40-53-42-84-58-21-17-16-20-55(53)58)90-74(109)61(39-49-23-27-54(97)28-24-49)89-72(107)60(31-33-65(99)100)91-76(111)78(7,94-71(106)52(36-45(3)96)37-50-25-29-56(80)57(81)38-50)34-18-14-12-10-9-11-13-15-19-35-79(8,93-70(51)105)77(112)92-63(43-95)75(110)88-48(6)69(104)87-47(5)68(83)103/h11,13,16-17,20-21,23-25,27-29,38,42,44,46-48,51-52,59-63,84-85,95,97H,9-10,12,14-15,18-19,22,26,30-37,39-41,43H2,1-8H3,(H2,82,98)(H2,83,103)(H,86,108)(H,87,104)(H,88,110)(H,89,107)(H,90,109)(H,91,111)(H,92,112)(H,93,105)(H,94,106)(H,99,100)/b13-11-/t46-,47-,48?,51+,52-,59-,60-,61?,62-,63-,78+,79-/m0/s1
• InChIKey: SLVIBRLCNORRST-YRKLYXHWSA-N
• XLogP: 2.82
• TPSA: 504.87 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1566.81
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

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,11S,14S,17R,20S,24E,32R)-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)-32-[[(2R)-2-[(3,4-difluorophenyl)methyl]-4-oxopentanoyl]amino]-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,11S,14S,17R,20S,24E,32R)-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)-32-[[(2R)-2-[(3,4-difluorophenyl)methyl]-4-oxopentanoyl]amino]-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 160871614) is 3-[(2S,8S,11S,14S,17R,20S,24E,32R)-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)-32-[[(2R)-2-[(3,4-difluorophenyl)methyl]-4-oxopentanoyl]amino]-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,11S,14S,17R,20S,24E,32R)-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)-32-[[(2R)-2-[(3,4-difluorophenyl)methyl]-4-oxopentanoyl]amino]-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,11S,14S,17R,20S,24E,32R)-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)-32-[[(2R)-2-[(3,4-difluorophenyl)methyl]-4-oxopentanoyl]amino]-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)C[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@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O.

What is the InChIKey of 3-[(2S,8S,11S,14S,17R,20S,24E,32R)-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)-32-[[(2R)-2-[(3,4-difluorophenyl)methyl]-4-oxopentanoyl]amino]-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 SLVIBRLCNORRST-YRKLYXHWSA-N. The full InChI is InChI=1S/C79H109F2N13O18/c1-44(2)22-26-51-41-85-59(30-32-64(82)98)67(102)66(101)46(4)86-73(108)62(40-53-42-84-58-21-17-16-20-55(53)58)90-74(109)61(39-49-23-27-54(97)28-24-49)89-72(107)60(31-33-65(99)100)91-76(111)78(7,94-71(106)52(36-45(3)96)37-50-25-29-56(80)57(81)38-50)34-18-14-12-10-9-11-13-15-19-35-79(8,93-70(51)105)77(112)92-63(43-95)75(110)88-48(6)69(104)87-47(5)68(83)103/h11,13,16-17,20-21,23-25,27-29,38,42,44,46-48,51-52,59-63,84-85,95,97H,9-10,12,14-15,18-19,22,26,30-37,39-41,43H2,1-8H3,(H2,82,98)(H2,83,103)(H,86,108)(H,87,104)(H,88,110)(H,89,107)(H,90,109)(H,91,111)(H,92,112)(H,93,105)(H,94,106)(H,99,100)/b13-11-/t46-,47-,48?,51+,52-,59-,60-,61?,62-,63-,78+,79-/m0/s1.

What are the key properties of 3-[(2S,8S,11S,14S,17R,20S,24E,32R)-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)-32-[[(2R)-2-[(3,4-difluorophenyl)methyl]-4-oxopentanoyl]amino]-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,11S,14S,17R,20S,24E,32R)-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)-32-[[(2R)-2-[(3,4-difluorophenyl)methyl]-4-oxopentanoyl]amino]-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 1566.81 g/mol, XLogP of 2.82, 27 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,8S,11S,14S,17R,20S,24E,32R)-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)-32-[[(2R)-2-[(3,4-difluorophenyl)methyl]-4-oxopentanoyl]amino]-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 160871614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).