[4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-[3-(3-cyclononylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C87H141F3N10O13 — CID 130252058

About [4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-[3-(3-cyclononylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-[3-(3-cyclononylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 130252058) has the molecular formula C87H141F3N10O13 and a molecular weight of 1592.14 g/mol. Its IUPAC name is [4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-[3-(3-cyclononylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-[3-(3-cyclononylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 130252058
• Molecular Formula: C87H141F3N10O13
• Molecular Weight: 1592.14 g/mol
• Exact Mass: 1591.06
• IUPAC Name: [4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-[3-(3-cyclononylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CC2CCC(CN)CC2)NC(=O)[C@@H](N[C@@H](CCCCCN2C(=O)CC(C(CC)(CC)C3CCCCCCCC3)C2=O)C(F)(F)F)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C87H141F3N10O13/c1-17-57(10)76(69(111-15)51-72(102)99-48-32-37-68(99)78(112-16)58(11)79(104)92-59(12)77(103)63-33-26-24-27-34-63)97(13)84(109)74(55(6)7)96-82(107)75(56(8)9)98(14)85(110)113-53-62-43-45-65(46-44-62)93-80(105)67(49-60-39-41-61(52-91)42-40-60)94-81(106)73(54(4)5)95-70(87(88,89)90)38-30-25-31-47-100-71(101)50-66(83(100)108)86(18-2,19-3)64-35-28-22-20-21-23-29-36-64/h24,26-27,33-34,43-46,54-61,64,66-70,73-78,95,103H,17-23,25,28-32,35-42,47-53,91H2,1-16H3,(H,92,104)(H,93,105)(H,94,106)(H,96,107)/t57-,58+,59+,60?,61?,66?,67-,68-,69+,70-,73-,74-,75-,76-,77+,78+/m0/s1
• InChIKey: SBFHEFKIJZXBKU-COLIXTFOSA-N
• XLogP: 13.20
• TPSA: 300.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 42
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1592.14
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-[3-(3-cyclononylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-[3-(3-cyclononylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 130252058) is [4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-[3-(3-cyclononylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-[3-(3-cyclononylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-[3-(3-cyclononylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CC2CCC(CN)CC2)NC(=O)[C@@H](N[C@@H](CCCCCN2C(=O)CC(C(CC)(CC)C3CCCCCCCC3)C2=O)C(F)(F)F)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-[3-(3-cyclononylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is SBFHEFKIJZXBKU-COLIXTFOSA-N. The full InChI is InChI=1S/C87H141F3N10O13/c1-17-57(10)76(69(111-15)51-72(102)99-48-32-37-68(99)78(112-16)58(11)79(104)92-59(12)77(103)63-33-26-24-27-34-63)97(13)84(109)74(55(6)7)96-82(107)75(56(8)9)98(14)85(110)113-53-62-43-45-65(46-44-62)93-80(105)67(49-60-39-41-61(52-91)42-40-60)94-81(106)73(54(4)5)95-70(87(88,89)90)38-30-25-31-47-100-71(101)50-66(83(100)108)86(18-2,19-3)64-35-28-22-20-21-23-29-36-64/h24,26-27,33-34,43-46,54-61,64,66-70,73-78,95,103H,17-23,25,28-32,35-42,47-53,91H2,1-16H3,(H,92,104)(H,93,105)(H,94,106)(H,96,107)/t57-,58+,59+,60?,61?,66?,67-,68-,69+,70-,73-,74-,75-,76-,77+,78+/m0/s1.

What are the key properties of [4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-[3-(3-cyclononylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

[4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-[3-(3-cyclononylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 1592.14 g/mol, XLogP of 13.20, 42 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-[3-(3-cyclononylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 130252058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).