[(1R,2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] (5E)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]hexanoate

C57H91N7O11 — CID 10148230

About [(1R,2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] (5E)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]hexanoate

[(1R,2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] (5E)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]hexanoate (PubChem CID 10148230) has the molecular formula C57H91N7O11 and a molecular weight of 1050.39 g/mol. Its IUPAC name is [(1R,2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] (5E)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]hexanoate.

Molecular Properties

• Compound Name: [(1R,2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] (5E)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]hexanoate
• PubChem CID: 10148230
• Molecular Formula: C57H91N7O11
• Molecular Weight: 1050.39 g/mol
• Exact Mass: 1049.68
• IUPAC Name: [(1R,2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] (5E)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]hexanoate
• 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](OC(=O)CCC/C(C)=N/NC(=O)CCCCCN1C(=O)C=CC1=O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C57H91N7O11/c1-15-38(6)53(62(12)57(72)43(36(2)3)34-45(65)52(37(4)5)61(10)11)46(73-13)35-50(69)63-33-23-27-44(63)54(74-14)40(8)56(71)58-41(9)55(42-25-18-16-19-26-42)75-51(70)29-22-24-39(7)59-60-47(66)28-20-17-21-32-64-48(67)30-31-49(64)68/h16,18-19,25-26,30-31,36-38,40-41,43-44,46,52-55H,15,17,20-24,27-29,32-35H2,1-14H3,(H,58,71)(H,60,66)/b59-39+/t38-,40+,41-,43-,44-,46+,52-,53-,54+,55-/m0/s1
• InChIKey: RTKUDQYCCQKUAQ-OGLLPOHFSA-N
• XLogP: 6.66
• TPSA: 213.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.39
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] (5E)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]hexanoate?

The IUPAC name of [(1R,2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] (5E)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]hexanoate (CID 10148230) is [(1R,2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] (5E)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]hexanoate.

What is the SMILES notation for [(1R,2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] (5E)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]hexanoate?

The canonical SMILES for [(1R,2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] (5E)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]hexanoate 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](OC(=O)CCC/C(C)=N/NC(=O)CCCCCN1C(=O)C=CC1=O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of [(1R,2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] (5E)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]hexanoate?

The InChIKey is RTKUDQYCCQKUAQ-OGLLPOHFSA-N. The full InChI is InChI=1S/C57H91N7O11/c1-15-38(6)53(62(12)57(72)43(36(2)3)34-45(65)52(37(4)5)61(10)11)46(73-13)35-50(69)63-33-23-27-44(63)54(74-14)40(8)56(71)58-41(9)55(42-25-18-16-19-26-42)75-51(70)29-22-24-39(7)59-60-47(66)28-20-17-21-32-64-48(67)30-31-49(64)68/h16,18-19,25-26,30-31,36-38,40-41,43-44,46,52-55H,15,17,20-24,27-29,32-35H2,1-14H3,(H,58,71)(H,60,66)/b59-39+/t38-,40+,41-,43-,44-,46+,52-,53-,54+,55-/m0/s1.

What are the key properties of [(1R,2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] (5E)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]hexanoate?

[(1R,2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] (5E)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]hexanoate has a molecular weight of 1050.39 g/mol, XLogP of 6.66, 33 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] (5E)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]hexanoate is sourced from PubChem (CID 10148230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).