[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-6-phenylhexanoate

C62H94N8O11 — CID 91054607

About [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-6-phenylhexanoate

[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-6-phenylhexanoate (PubChem CID 91054607) has the molecular formula C62H94N8O11 and a molecular weight of 1127.48 g/mol. Its IUPAC name is [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-6-phenylhexanoate.

Molecular Properties

• Compound Name: [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-6-phenylhexanoate
• PubChem CID: 91054607
• Molecular Formula: C62H94N8O11
• Molecular Weight: 1127.48 g/mol
• Exact Mass: 1126.70
• IUPAC Name: [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-6-phenylhexanoate
• SMILES: CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](OC(=O)CCCCC(=NNC(=O)CCCCCN1C(=O)C=CC1=O)c1ccccc1)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C62H94N8O11/c1-14-42(6)57(68(11)62(78)55(40(2)3)64-61(77)56(41(4)5)67(9)10)49(79-12)39-53(74)69-38-26-32-48(69)58(80-13)43(7)60(76)63-44(8)59(46-29-20-16-21-30-46)81-54(75)34-24-23-31-47(45-27-18-15-19-28-45)65-66-50(71)33-22-17-25-37-70-51(72)35-36-52(70)73/h15-16,18-21,27-30,35-36,40-44,48-49,55-59H,14,17,22-26,31-34,37-39H2,1-13H3,(H,63,76)(H,64,77)(H,66,71)/t42-,43+,44+,48-,49?,55-,56-,57-,58+,59+/m0/s1
• InChIKey: UWJGSOKQBLPEMB-FRKJYVCVSA-N
• XLogP: 6.99
• TPSA: 225.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.48
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
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-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-6-phenylhexanoate?

The IUPAC name of [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-6-phenylhexanoate (CID 91054607) is [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-6-phenylhexanoate.

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

The canonical SMILES for [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-6-phenylhexanoate is CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](OC(=O)CCCCC(=NNC(=O)CCCCCN1C(=O)C=CC1=O)c1ccccc1)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-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-6-phenylhexanoate?

The InChIKey is UWJGSOKQBLPEMB-FRKJYVCVSA-N. The full InChI is InChI=1S/C62H94N8O11/c1-14-42(6)57(68(11)62(78)55(40(2)3)64-61(77)56(41(4)5)67(9)10)49(79-12)39-53(74)69-38-26-32-48(69)58(80-13)43(7)60(76)63-44(8)59(46-29-20-16-21-30-46)81-54(75)34-24-23-31-47(45-27-18-15-19-28-45)65-66-50(71)33-22-17-25-37-70-51(72)35-36-52(70)73/h15-16,18-21,27-30,35-36,40-44,48-49,55-59H,14,17,22-26,31-34,37-39H2,1-13H3,(H,63,76)(H,64,77)(H,66,71)/t42-,43+,44+,48-,49?,55-,56-,57-,58+,59+/m0/s1.

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

[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-6-phenylhexanoate has a molecular weight of 1127.48 g/mol, XLogP of 6.99, 34 rotatable bonds, 3 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-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-6-phenylhexanoate is sourced from PubChem (CID 91054607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).