3-[(2S,11S,14S,20S,24E,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-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid

C87H125N17O21 — CID 171360845

About 3-[(2S,11S,14S,20S,24E,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-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid

3-[(2S,11S,14S,20S,24E,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-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid (PubChem CID 171360845) has the molecular formula C87H125N17O21 and a molecular weight of 1745.05 g/mol. Its IUPAC name is 3-[(2S,11S,14S,20S,24E,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-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S,11S,14S,20S,24E,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-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid
• PubChem CID: 171360845
• Molecular Formula: C87H125N17O21
• Molecular Weight: 1745.05 g/mol
• Exact Mass: 1743.92
• IUPAC Name: 3-[(2S,11S,14S,20S,24E,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-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-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)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)NC(=O)C(CC2CCC2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(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/C87H125N17O21/c1-48(2)41-63(94-53(7)107)79(119)102-71(52(6)106)83(123)99-66(42-54-25-18-17-19-26-54)82(122)104-86(8)39-22-15-13-11-10-12-14-16-23-40-87(9,85(125)101-68(47-105)80(120)93-50(4)73(113)91-49(3)72(89)112)103-81(121)65(43-55-27-24-28-55)97-75(115)61(35-37-69(88)109)95-74(114)51(5)92-77(117)67(45-57-46-90-60-30-21-20-29-59(57)60)98-78(118)64(44-56-31-33-58(108)34-32-56)96-76(116)62(100-84(86)124)36-38-70(110)111/h12,14,17-21,25-26,29-34,46,48-52,55,61-68,71,90,105-106,108H,10-11,13,15-16,22-24,27-28,35-45,47H2,1-9H3,(H2,88,109)(H2,89,112)(H,91,113)(H,92,117)(H,93,120)(H,94,107)(H,95,114)(H,96,116)(H,97,115)(H,98,118)(H,99,123)(H,100,124)(H,101,125)(H,102,119)(H,103,121)(H,104,122)(H,110,111)/b14-12-/t49-,50-,51-,52+,61-,62-,63-,64?,65?,66-,67?,68-,71-,86+,87-/m0/s1
• InChIKey: UEOCESQEOWHKDQ-CIOZDDQUSA-N
• XLogP: -0.15
• TPSA: 607.36 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1745.05
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,11S,14S,20S,24E,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-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid?

The IUPAC name of 3-[(2S,11S,14S,20S,24E,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-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid (CID 171360845) is 3-[(2S,11S,14S,20S,24E,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-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S,11S,14S,20S,24E,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-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S,11S,14S,20S,24E,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-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-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)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)NC(=O)C(CC2CCC2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(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,11S,14S,20S,24E,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-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid?

The InChIKey is UEOCESQEOWHKDQ-CIOZDDQUSA-N. The full InChI is InChI=1S/C87H125N17O21/c1-48(2)41-63(94-53(7)107)79(119)102-71(52(6)106)83(123)99-66(42-54-25-18-17-19-26-54)82(122)104-86(8)39-22-15-13-11-10-12-14-16-23-40-87(9,85(125)101-68(47-105)80(120)93-50(4)73(113)91-49(3)72(89)112)103-81(121)65(43-55-27-24-28-55)97-75(115)61(35-37-69(88)109)95-74(114)51(5)92-77(117)67(45-57-46-90-60-30-21-20-29-59(57)60)98-78(118)64(44-56-31-33-58(108)34-32-56)96-76(116)62(100-84(86)124)36-38-70(110)111/h12,14,17-21,25-26,29-34,46,48-52,55,61-68,71,90,105-106,108H,10-11,13,15-16,22-24,27-28,35-45,47H2,1-9H3,(H2,88,109)(H2,89,112)(H,91,113)(H,92,117)(H,93,120)(H,94,107)(H,95,114)(H,96,116)(H,97,115)(H,98,118)(H,99,123)(H,100,124)(H,101,125)(H,102,119)(H,103,121)(H,104,122)(H,110,111)/b14-12-/t49-,50-,51-,52+,61-,62-,63-,64?,65?,66-,67?,68-,71-,86+,87-/m0/s1.

What are the key properties of 3-[(2S,11S,14S,20S,24E,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-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid?

3-[(2S,11S,14S,20S,24E,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-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid has a molecular weight of 1745.05 g/mol, XLogP of -0.15, 32 rotatable bonds, 21 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,11S,14S,20S,24E,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-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid is sourced from PubChem (CID 171360845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).