3-[(2S,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]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)-8-(anthracen-9-ylmethyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-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

C93H125F3N16O21 — CID 137331432

About 3-[(2S,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]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)-8-(anthracen-9-ylmethyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-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,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]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)-8-(anthracen-9-ylmethyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-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 137331432) has the molecular formula C93H125F3N16O21 and a molecular weight of 1860.11 g/mol. Its IUPAC name is 3-[(2S,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]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)-8-(anthracen-9-ylmethyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-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,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]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)-8-(anthracen-9-ylmethyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-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: 137331432
• Molecular Formula: C93H125F3N16O21
• Molecular Weight: 1860.11 g/mol
• Exact Mass: 1858.92
• IUPAC Name: 3-[(2S,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]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)-8-(anthracen-9-ylmethyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-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)NC(C(=O)N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)N[C@]1(C)CCCCCCC=CCCCC(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@H](CC2CCC2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c3ccccc3cc3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C93H125F3N16O21/c1-49(2)40-68(102-54(7)115)85(127)110-77(53(6)114)89(131)107-71(45-57-41-64(94)76(96)65(95)42-57)88(130)112-92(8)38-21-15-13-11-10-12-14-16-22-39-93(9,91(133)109-73(48-113)86(128)101-51(4)79(121)99-50(3)78(98)120)111-87(129)70(43-55-24-23-25-55)105-81(123)66(34-36-74(97)117)103-80(122)52(5)100-83(125)72(47-63-61-28-19-17-26-58(61)46-59-27-18-20-29-62(59)63)106-84(126)69(44-56-30-32-60(116)33-31-56)104-82(124)67(108-90(92)132)35-37-75(118)119/h12,14,17-20,26-33,41-42,46,49-53,55,66-73,77,113-114,116H,10-11,13,15-16,21-25,34-40,43-45,47-48H2,1-9H3,(H2,97,117)(H2,98,120)(H,99,121)(H,100,125)(H,101,128)(H,102,115)(H,103,122)(H,104,124)(H,105,123)(H,106,126)(H,107,131)(H,108,132)(H,109,133)(H,110,127)(H,111,129)(H,112,130)(H,118,119)/t50-,51-,52-,53+,66-,67-,68-,69-,70-,71-,72-,73-,77?,92+,93?/m0/s1
• InChIKey: UZIFEMMPKVDFNU-WHLDQGBBSA-N
• XLogP: 2.10
• TPSA: 591.57 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1860.11
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]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)-8-(anthracen-9-ylmethyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-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,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]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)-8-(anthracen-9-ylmethyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-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 137331432) is 3-[(2S,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]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)-8-(anthracen-9-ylmethyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-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,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]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)-8-(anthracen-9-ylmethyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-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,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]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)-8-(anthracen-9-ylmethyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-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)NC(C(=O)N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)N[C@]1(C)CCCCCCC=CCCCC(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@H](CC2CCC2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c3ccccc3cc3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O.

What is the InChIKey of 3-[(2S,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]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)-8-(anthracen-9-ylmethyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-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 UZIFEMMPKVDFNU-WHLDQGBBSA-N. The full InChI is InChI=1S/C93H125F3N16O21/c1-49(2)40-68(102-54(7)115)85(127)110-77(53(6)114)89(131)107-71(45-57-41-64(94)76(96)65(95)42-57)88(130)112-92(8)38-21-15-13-11-10-12-14-16-22-39-93(9,91(133)109-73(48-113)86(128)101-51(4)79(121)99-50(3)78(98)120)111-87(129)70(43-55-24-23-25-55)105-81(123)66(34-36-74(97)117)103-80(122)52(5)100-83(125)72(47-63-61-28-19-17-26-58(61)46-59-27-18-20-29-62(59)63)106-84(126)69(44-56-30-32-60(116)33-31-56)104-82(124)67(108-90(92)132)35-37-75(118)119/h12,14,17-20,26-33,41-42,46,49-53,55,66-73,77,113-114,116H,10-11,13,15-16,21-25,34-40,43-45,47-48H2,1-9H3,(H2,97,117)(H2,98,120)(H,99,121)(H,100,125)(H,101,128)(H,102,115)(H,103,122)(H,104,124)(H,105,123)(H,106,126)(H,107,131)(H,108,132)(H,109,133)(H,110,127)(H,111,129)(H,112,130)(H,118,119)/t50-,51-,52-,53+,66-,67-,68-,69-,70-,71-,72-,73-,77?,92+,93?/m0/s1.

What are the key properties of 3-[(2S,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]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)-8-(anthracen-9-ylmethyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-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,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]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)-8-(anthracen-9-ylmethyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-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 1860.11 g/mol, XLogP of 2.10, 32 rotatable bonds, 20 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]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)-8-(anthracen-9-ylmethyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-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 137331432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).