N-[(E)-1-[4-[(2S)-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]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide

C59H92N8O10S — CID 91050386

About N-[(E)-1-[4-[(2S)-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]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide

N-[(E)-1-[4-[(2S)-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]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide (PubChem CID 91050386) has the molecular formula C59H92N8O10S and a molecular weight of 1105.50 g/mol. Its IUPAC name is N-[(E)-1-[4-[(2S)-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]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[(E)-1-[4-[(2S)-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]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
• PubChem CID: 91050386
• Molecular Formula: C59H92N8O10S
• Molecular Weight: 1105.50 g/mol
• Exact Mass: 1104.67
• IUPAC Name: N-[(E)-1-[4-[(2S)-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]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
• 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](COc1ccc(/C(C)=N/NC(=O)CCCCCN2C(=O)CC(SC)C2=O)cc1)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C59H92N8O10S/c1-15-39(6)54(65(11)59(74)52(37(2)3)61-57(72)53(38(4)5)64(9)10)47(75-12)34-50(69)66-32-22-25-46(66)55(76-13)40(7)56(71)60-44(33-42-23-18-16-19-24-42)36-77-45-29-27-43(28-30-45)41(8)62-63-49(68)26-20-17-21-31-67-51(70)35-48(78-14)58(67)73/h16,18-19,23-24,27-30,37-40,44,46-48,52-55H,15,17,20-22,25-26,31-36H2,1-14H3,(H,60,71)(H,61,72)(H,63,68)/b62-41+/t39-,40+,44-,46-,47+,48?,52-,53-,54-,55+/m0/s1
• InChIKey: FDXWNFUANNVLEX-NAKGDVAFSA-N
• XLogP: 6.33
• TPSA: 208.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.50
LogP ≤ 5	6.33
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 N-[(E)-1-[4-[(2S)-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]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide?

The IUPAC name of N-[(E)-1-[4-[(2S)-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]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide (CID 91050386) is N-[(E)-1-[4-[(2S)-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]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide.

What is the SMILES notation for N-[(E)-1-[4-[(2S)-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]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide?

The canonical SMILES for N-[(E)-1-[4-[(2S)-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]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide 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](COc1ccc(/C(C)=N/NC(=O)CCCCCN2C(=O)CC(SC)C2=O)cc1)Cc1ccccc1)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 N-[(E)-1-[4-[(2S)-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]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide?

The InChIKey is FDXWNFUANNVLEX-NAKGDVAFSA-N. The full InChI is InChI=1S/C59H92N8O10S/c1-15-39(6)54(65(11)59(74)52(37(2)3)61-57(72)53(38(4)5)64(9)10)47(75-12)34-50(69)66-32-22-25-46(66)55(76-13)40(7)56(71)60-44(33-42-23-18-16-19-24-42)36-77-45-29-27-43(28-30-45)41(8)62-63-49(68)26-20-17-21-31-67-51(70)35-48(78-14)58(67)73/h16,18-19,23-24,27-30,37-40,44,46-48,52-55H,15,17,20-22,25-26,31-36H2,1-14H3,(H,60,71)(H,61,72)(H,63,68)/b62-41+/t39-,40+,44-,46-,47+,48?,52-,53-,54-,55+/m0/s1.

What are the key properties of N-[(E)-1-[4-[(2S)-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]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide?

N-[(E)-1-[4-[(2S)-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]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide has a molecular weight of 1105.50 g/mol, XLogP of 6.33, 32 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[4-[(2S)-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]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide is sourced from PubChem (CID 91050386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).