[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,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] 4-[(Z)-C-methyl-N-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]carbonimidoyl]benzoate

C60H92N8O11 — CID 91032197

About [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,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] 4-[(Z)-C-methyl-N-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]carbonimidoyl]benzoate

[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,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] 4-[(Z)-C-methyl-N-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]carbonimidoyl]benzoate (PubChem CID 91032197) has the molecular formula C60H92N8O11 and a molecular weight of 1101.44 g/mol. Its IUPAC name is [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,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] 4-[(Z)-C-methyl-N-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]carbonimidoyl]benzoate.

Molecular Properties

• Compound Name: [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,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] 4-[(Z)-C-methyl-N-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]carbonimidoyl]benzoate
• PubChem CID: 91032197
• Molecular Formula: C60H92N8O11
• Molecular Weight: 1101.44 g/mol
• Exact Mass: 1100.69
• IUPAC Name: [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,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] 4-[(Z)-C-methyl-N-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]carbonimidoyl]benzoate
• 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)c1ccc(/C(C)=N\NC(=O)CCCCCN2C(=O)CC(C)C2=O)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/C60H92N8O11/c1-16-38(6)53(66(13)59(75)51(36(2)3)62-57(73)52(37(4)5)65(11)12)47(77-14)35-50(71)67-33-23-26-46(67)54(78-15)40(8)56(72)61-42(10)55(44-24-19-17-20-25-44)79-60(76)45-30-28-43(29-31-45)41(9)63-64-48(69)27-21-18-22-32-68-49(70)34-39(7)58(68)74/h17,19-20,24-25,28-31,36-40,42,46-47,51-55H,16,18,21-23,26-27,32-35H2,1-15H3,(H,61,72)(H,62,73)(H,64,69)/b63-41-/t38-,39?,40+,42+,46-,47+,51-,52-,53-,54+,55+/m0/s1
• InChIKey: FAOFHTDSORJVAN-MRXIWMDXSA-N
• XLogP: 6.53
• TPSA: 225.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.44
LogP ≤ 5	6.53
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-[(3R,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] 4-[(Z)-C-methyl-N-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]carbonimidoyl]benzoate?

The IUPAC name of [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,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] 4-[(Z)-C-methyl-N-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]carbonimidoyl]benzoate (CID 91032197) is [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,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] 4-[(Z)-C-methyl-N-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]carbonimidoyl]benzoate.

What is the SMILES notation for [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,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] 4-[(Z)-C-methyl-N-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]carbonimidoyl]benzoate?

The canonical SMILES for [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,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] 4-[(Z)-C-methyl-N-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]carbonimidoyl]benzoate 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)c1ccc(/C(C)=N\NC(=O)CCCCCN2C(=O)CC(C)C2=O)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-[(3R,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] 4-[(Z)-C-methyl-N-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]carbonimidoyl]benzoate?

The InChIKey is FAOFHTDSORJVAN-MRXIWMDXSA-N. The full InChI is InChI=1S/C60H92N8O11/c1-16-38(6)53(66(13)59(75)51(36(2)3)62-57(73)52(37(4)5)65(11)12)47(77-14)35-50(71)67-33-23-26-46(67)54(78-15)40(8)56(72)61-42(10)55(44-24-19-17-20-25-44)79-60(76)45-30-28-43(29-31-45)41(9)63-64-48(69)27-21-18-22-32-68-49(70)34-39(7)58(68)74/h17,19-20,24-25,28-31,36-40,42,46-47,51-55H,16,18,21-23,26-27,32-35H2,1-15H3,(H,61,72)(H,62,73)(H,64,69)/b63-41-/t38-,39?,40+,42+,46-,47+,51-,52-,53-,54+,55+/m0/s1.

What are the key properties of [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,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] 4-[(Z)-C-methyl-N-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]carbonimidoyl]benzoate?

[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,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] 4-[(Z)-C-methyl-N-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]carbonimidoyl]benzoate has a molecular weight of 1101.44 g/mol, XLogP of 6.53, 30 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-[(3R,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] 4-[(Z)-C-methyl-N-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]carbonimidoyl]benzoate is sourced from PubChem (CID 91032197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).