[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4R,5S,6S)-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methoxy-6-methyl-2-oxooctyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-[N-[3-[(2-bromoacetyl)amino]propanoylamino]-C-methylcarbonimidoyl]benzoate

C55H85BrN8O10 — CID 91063996

About [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4R,5S,6S)-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methoxy-6-methyl-2-oxooctyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-[N-[3-[(2-bromoacetyl)amino]propanoylamino]-C-methylcarbonimidoyl]benzoate

[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4R,5S,6S)-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methoxy-6-methyl-2-oxooctyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-[N-[3-[(2-bromoacetyl)amino]propanoylamino]-C-methylcarbonimidoyl]benzoate (PubChem CID 91063996) has the molecular formula C55H85BrN8O10 and a molecular weight of 1098.23 g/mol. Its IUPAC name is [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4R,5S,6S)-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methoxy-6-methyl-2-oxooctyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-[N-[3-[(2-bromoacetyl)amino]propanoylamino]-C-methylcarbonimidoyl]benzoate.

Molecular Properties

• Compound Name: [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4R,5S,6S)-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methoxy-6-methyl-2-oxooctyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-[N-[3-[(2-bromoacetyl)amino]propanoylamino]-C-methylcarbonimidoyl]benzoate
• PubChem CID: 91063996
• Molecular Formula: C55H85BrN8O10
• Molecular Weight: 1098.23 g/mol
• Exact Mass: 1096.56
• IUPAC Name: [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4R,5S,6S)-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methoxy-6-methyl-2-oxooctyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-[N-[3-[(2-bromoacetyl)amino]propanoylamino]-C-methylcarbonimidoyl]benzoate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)CN1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](OC(=O)c1ccc(C(C)=NNC(=O)CCNC(=O)CBr)cc1)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C55H85BrN8O10/c1-15-35(6)49(63(12)54(70)47(33(2)3)59-53(69)48(34(4)5)62(10)11)44(72-13)30-42(65)32-64-29-19-22-43(64)50(73-14)36(7)52(68)58-38(9)51(40-20-17-16-18-21-40)74-55(71)41-25-23-39(24-26-41)37(8)60-61-45(66)27-28-57-46(67)31-56/h16-18,20-21,23-26,33-36,38,43-44,47-51H,15,19,22,27-32H2,1-14H3,(H,57,67)(H,58,68)(H,59,69)(H,61,66)/t35-,36+,38+,43-,44+,47-,48-,49-,50+,51+/m0/s1
• InChIKey: DLUBVQNMCCFYFA-VJUBVZMESA-N
• XLogP: 5.52
• TPSA: 217.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.23
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4R,5S,6S)-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methoxy-6-methyl-2-oxooctyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-[N-[3-[(2-bromoacetyl)amino]propanoylamino]-C-methylcarbonimidoyl]benzoate?

The IUPAC name of [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4R,5S,6S)-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methoxy-6-methyl-2-oxooctyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-[N-[3-[(2-bromoacetyl)amino]propanoylamino]-C-methylcarbonimidoyl]benzoate (CID 91063996) is [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4R,5S,6S)-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methoxy-6-methyl-2-oxooctyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-[N-[3-[(2-bromoacetyl)amino]propanoylamino]-C-methylcarbonimidoyl]benzoate.

What is the SMILES notation for [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4R,5S,6S)-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methoxy-6-methyl-2-oxooctyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-[N-[3-[(2-bromoacetyl)amino]propanoylamino]-C-methylcarbonimidoyl]benzoate?

The canonical SMILES for [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4R,5S,6S)-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methoxy-6-methyl-2-oxooctyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-[N-[3-[(2-bromoacetyl)amino]propanoylamino]-C-methylcarbonimidoyl]benzoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)CN1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](OC(=O)c1ccc(C(C)=NNC(=O)CCNC(=O)CBr)cc1)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4R,5S,6S)-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methoxy-6-methyl-2-oxooctyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-[N-[3-[(2-bromoacetyl)amino]propanoylamino]-C-methylcarbonimidoyl]benzoate?

The InChIKey is DLUBVQNMCCFYFA-VJUBVZMESA-N. The full InChI is InChI=1S/C55H85BrN8O10/c1-15-35(6)49(63(12)54(70)47(33(2)3)59-53(69)48(34(4)5)62(10)11)44(72-13)30-42(65)32-64-29-19-22-43(64)50(73-14)36(7)52(68)58-38(9)51(40-20-17-16-18-21-40)74-55(71)41-25-23-39(24-26-41)37(8)60-61-45(66)27-28-57-46(67)31-56/h16-18,20-21,23-26,33-36,38,43-44,47-51H,15,19,22,27-32H2,1-14H3,(H,57,67)(H,58,68)(H,59,69)(H,61,66)/t35-,36+,38+,43-,44+,47-,48-,49-,50+,51+/m0/s1.

What are the key properties of [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4R,5S,6S)-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methoxy-6-methyl-2-oxooctyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-[N-[3-[(2-bromoacetyl)amino]propanoylamino]-C-methylcarbonimidoyl]benzoate?

[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4R,5S,6S)-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methoxy-6-methyl-2-oxooctyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-[N-[3-[(2-bromoacetyl)amino]propanoylamino]-C-methylcarbonimidoyl]benzoate has a molecular weight of 1098.23 g/mol, XLogP of 5.52, 30 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4R,5S,6S)-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methoxy-6-methyl-2-oxooctyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-[N-[3-[(2-bromoacetyl)amino]propanoylamino]-C-methylcarbonimidoyl]benzoate is sourced from PubChem (CID 91063996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).