[(1S,2R)-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] (5Z)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-5-phenylpentanoate

C62H93N7O11 — CID 10307240

About [(1S,2R)-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] (5Z)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-5-phenylpentanoate

[(1S,2R)-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] (5Z)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-5-phenylpentanoate (PubChem CID 10307240) has the molecular formula C62H93N7O11 and a molecular weight of 1112.46 g/mol. Its IUPAC name is [(1S,2R)-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] (5Z)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-5-phenylpentanoate.

Molecular Properties

• Compound Name: [(1S,2R)-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] (5Z)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-5-phenylpentanoate
• PubChem CID: 10307240
• Molecular Formula: C62H93N7O11
• Molecular Weight: 1112.46 g/mol
• Exact Mass: 1111.69
• IUPAC Name: [(1S,2R)-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] (5Z)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-5-phenylpentanoate
• 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(=N/NC(=O)CCCCCN1C(=O)C=CC1=O)c1ccccc1)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C62H93N7O11/c1-14-42(6)58(67(11)62(77)47(40(2)3)38-50(70)57(41(4)5)66(9)10)51(78-12)39-55(74)68-37-25-31-49(68)59(79-13)43(7)61(76)63-44(8)60(46-28-20-16-21-29-46)80-56(75)33-24-30-48(45-26-18-15-19-27-45)64-65-52(71)32-22-17-23-36-69-53(72)34-35-54(69)73/h15-16,18-21,26-29,34-35,40-44,47,49,51,57-60H,14,17,22-25,30-33,36-39H2,1-13H3,(H,63,76)(H,65,71)/b64-48-/t42-,43+,44+,47-,49-,51+,57-,58-,59+,60+/m0/s1
• InChIKey: ZAXKNTCVIKKCDV-IQKYLNTMSA-N
• XLogP: 7.69
• TPSA: 213.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.46
LogP ≤ 5	7.69
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 [(1S,2R)-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] (5Z)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-5-phenylpentanoate?

The IUPAC name of [(1S,2R)-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] (5Z)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-5-phenylpentanoate (CID 10307240) is [(1S,2R)-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] (5Z)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-5-phenylpentanoate.

What is the SMILES notation for [(1S,2R)-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] (5Z)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-5-phenylpentanoate?

The canonical SMILES for [(1S,2R)-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] (5Z)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-5-phenylpentanoate 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(=N/NC(=O)CCCCCN1C(=O)C=CC1=O)c1ccccc1)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 [(1S,2R)-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] (5Z)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-5-phenylpentanoate?

The InChIKey is ZAXKNTCVIKKCDV-IQKYLNTMSA-N. The full InChI is InChI=1S/C62H93N7O11/c1-14-42(6)58(67(11)62(77)47(40(2)3)38-50(70)57(41(4)5)66(9)10)51(78-12)39-55(74)68-37-25-31-49(68)59(79-13)43(7)61(76)63-44(8)60(46-28-20-16-21-29-46)80-56(75)33-24-30-48(45-26-18-15-19-27-45)64-65-52(71)32-22-17-23-36-69-53(72)34-35-54(69)73/h15-16,18-21,26-29,34-35,40-44,47,49,51,57-60H,14,17,22-25,30-33,36-39H2,1-13H3,(H,63,76)(H,65,71)/b64-48-/t42-,43+,44+,47-,49-,51+,57-,58-,59+,60+/m0/s1.

What are the key properties of [(1S,2R)-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] (5Z)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-5-phenylpentanoate?

[(1S,2R)-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] (5Z)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-5-phenylpentanoate has a molecular weight of 1112.46 g/mol, XLogP of 7.69, 34 rotatable bonds, 2 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-[(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] (5Z)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-5-phenylpentanoate is sourced from PubChem (CID 10307240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).