3-[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[5-[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]pentanoylamino]propanoate — IUPAC name, SMILES, InChIKey & properties

Name: 3-[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[5-[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]pentanoylamino]propanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[5-[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]pentanoylamino]propanoate

3-[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[5-[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]pentanoylamino]propanoate (PubChem CID 123435323) has the molecular formula C64H113N7O14 and a molecular weight of 1204.64 g/mol. Its IUPAC name is 3-[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[5-[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]pentanoylamino]propanoate.

Molecular Properties

Compound Name	3-[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[5-[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]pentanoylamino]propanoate
PubChem CID	123435323
Molecular Formula	C64H113N7O14
Molecular Weight	1204.64 g/mol
Exact Mass	1203.83
IUPAC Name	3-[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[5-[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]pentanoylamino]propanoate
SMILES	CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)NCCCOC(=O)C(C)NC(=O)CCCCOCC(OC(CO)CC(C)(C)C)OC(C)(C)C)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C
InChI	InChI=1S/C64H113N7O14/c1-20-43(6)56(70(17)61(78)54(41(2)3)68-60(77)55(42(4)5)69(15)16)50(80-18)37-52(74)71-33-26-30-49(71)57(81-19)44(7)58(75)67-48(36-46-28-22-21-23-29-46)59(76)65-32-27-35-83-62(79)45(8)66-51(73)31-24-25-34-82-40-53(85-64(12,13)14)84-47(39-72)38-63(9,10)11/h21-23,28-29,41-45,47-50,53-57,72H,20,24-27,30-40H2,1-19H3,(H,65,76)(H,66,73)(H,67,75)(H,68,77)
InChIKey	QHFJMKYGTWDNFU-UHFFFAOYSA-N
XLogP	6.06
TPSA	252.94 Å²
H-Bond Donors	5
H-Bond Acceptors	15
Rotatable Bonds	39
Heavy Atoms	85
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.64
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[5-[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]pentanoylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[5-[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]pentanoylamino]propanoate?

The IUPAC name of 3-[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[5-[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]pentanoylamino]propanoate (CID 123435323) is 3-[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[5-[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]pentanoylamino]propanoate.

What is the SMILES notation for 3-[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[5-[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]pentanoylamino]propanoate?

The canonical SMILES for 3-[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[5-[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]pentanoylamino]propanoate is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)NCCCOC(=O)C(C)NC(=O)CCCCOCC(OC(CO)CC(C)(C)C)OC(C)(C)C)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C.

What is the InChIKey of 3-[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[5-[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]pentanoylamino]propanoate?

The InChIKey is QHFJMKYGTWDNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H113N7O14/c1-20-43(6)56(70(17)61(78)54(41(2)3)68-60(77)55(42(4)5)69(15)16)50(80-18)37-52(74)71-33-26-30-49(71)57(81-19)44(7)58(75)67-48(36-46-28-22-21-23-29-46)59(76)65-32-27-35-83-62(79)45(8)66-51(73)31-24-25-34-82-40-53(85-64(12,13)14)84-47(39-72)38-63(9,10)11/h21-23,28-29,41-45,47-50,53-57,72H,20,24-27,30-40H2,1-19H3,(H,65,76)(H,66,73)(H,67,75)(H,68,77).

What are the key properties of 3-[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[5-[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]pentanoylamino]propanoate?

Where does this data come from?

All data for 3-[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[5-[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]pentanoylamino]propanoate is sourced from PubChem (CID 123435323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).