N-[1-[2-[3-[[3-[4-[2-[[4-[2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoylamino]phenyl]methoxyamino]ethoxy]phenyl]-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

C66H104N10O15S — CID 123528288

About N-[1-[2-[3-[[3-[4-[2-[[4-[2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoylamino]phenyl]methoxyamino]ethoxy]phenyl]-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

N-[1-[2-[3-[[3-[4-[2-[[4-[2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoylamino]phenyl]methoxyamino]ethoxy]phenyl]-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (PubChem CID 123528288) has the molecular formula C66H104N10O15S and a molecular weight of 1309.68 g/mol. Its IUPAC name is N-[1-[2-[3-[[3-[4-[2-[[4-[2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoylamino]phenyl]methoxyamino]ethoxy]phenyl]-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[1-[2-[3-[[3-[4-[2-[[4-[2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoylamino]phenyl]methoxyamino]ethoxy]phenyl]-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• PubChem CID: 123528288
• Molecular Formula: C66H104N10O15S
• Molecular Weight: 1309.68 g/mol
• Exact Mass: 1308.74
• IUPAC Name: N-[1-[2-[3-[[3-[4-[2-[[4-[2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoylamino]phenyl]methoxyamino]ethoxy]phenyl]-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccc(OCCNOCc2ccc(NC(=O)C(C)NC(=O)CCC(=O)N3CCC(C(C)=O)CC3)cc2)cc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C66H104N10O15S/c1-15-42(6)60(74(12)66(85)58(40(2)3)71-65(84)59(41(4)5)73(10)11)54(88-13)38-57(80)76-33-16-17-53(76)61(89-14)43(7)62(81)70-52(64(83)72-92(86,87)51-26-27-51)37-46-20-24-50(25-21-46)90-36-32-67-91-39-47-18-22-49(23-19-47)69-63(82)44(8)68-55(78)28-29-56(79)75-34-30-48(31-35-75)45(9)77/h18-25,40-44,48,51-54,58-61,67H,15-17,26-39H2,1-14H3,(H,68,78)(H,69,82)(H,70,81)(H,71,84)(H,72,83)
• InChIKey: AZPKTRKWAZITQS-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 309.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1309.68
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[3-[[3-[4-[2-[[4-[2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoylamino]phenyl]methoxyamino]ethoxy]phenyl]-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The IUPAC name of N-[1-[2-[3-[[3-[4-[2-[[4-[2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoylamino]phenyl]methoxyamino]ethoxy]phenyl]-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (CID 123528288) is N-[1-[2-[3-[[3-[4-[2-[[4-[2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoylamino]phenyl]methoxyamino]ethoxy]phenyl]-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

What is the SMILES notation for N-[1-[2-[3-[[3-[4-[2-[[4-[2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoylamino]phenyl]methoxyamino]ethoxy]phenyl]-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The canonical SMILES for N-[1-[2-[3-[[3-[4-[2-[[4-[2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoylamino]phenyl]methoxyamino]ethoxy]phenyl]-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccc(OCCNOCc2ccc(NC(=O)C(C)NC(=O)CCC(=O)N3CCC(C(C)=O)CC3)cc2)cc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C.

What is the InChIKey of N-[1-[2-[3-[[3-[4-[2-[[4-[2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoylamino]phenyl]methoxyamino]ethoxy]phenyl]-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The InChIKey is AZPKTRKWAZITQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H104N10O15S/c1-15-42(6)60(74(12)66(85)58(40(2)3)71-65(84)59(41(4)5)73(10)11)54(88-13)38-57(80)76-33-16-17-53(76)61(89-14)43(7)62(81)70-52(64(83)72-92(86,87)51-26-27-51)37-46-20-24-50(25-21-46)90-36-32-67-91-39-47-18-22-49(23-19-47)69-63(82)44(8)68-55(78)28-29-56(79)75-34-30-48(31-35-75)45(9)77/h18-25,40-44,48,51-54,58-61,67H,15-17,26-39H2,1-14H3,(H,68,78)(H,69,82)(H,70,81)(H,71,84)(H,72,83).

What are the key properties of N-[1-[2-[3-[[3-[4-[2-[[4-[2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoylamino]phenyl]methoxyamino]ethoxy]phenyl]-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

N-[1-[2-[3-[[3-[4-[2-[[4-[2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoylamino]phenyl]methoxyamino]ethoxy]phenyl]-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide has a molecular weight of 1309.68 g/mol, XLogP of 4.12, 37 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[3-[[3-[4-[2-[[4-[2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoylamino]phenyl]methoxyamino]ethoxy]phenyl]-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 123528288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).