N-[1-[2-[3-[(1-benzylsulfonyl-3-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

C66H106N8O12S — CID 123403862

About N-[1-[2-[3-[(1-benzylsulfonyl-3-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

N-[1-[2-[3-[(1-benzylsulfonyl-3-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (PubChem CID 123403862) has the molecular formula C66H106N8O12S and a molecular weight of 1235.68 g/mol. Its IUPAC name is N-[1-[2-[3-[(1-benzylsulfonyl-3-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[1-[2-[3-[(1-benzylsulfonyl-3-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• PubChem CID: 123403862
• Molecular Formula: C66H106N8O12S
• Molecular Weight: 1235.68 g/mol
• Exact Mass: 1234.77
• IUPAC Name: N-[1-[2-[3-[(1-benzylsulfonyl-3-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)CS(=O)(=O)Cc1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCC(=O)NNC(=O)CCCCCn1c(O)cc(C(C)(CC)CC)c1O)C(C)C
• InChI: InChI=1S/C66H106N8O12S/c1-15-46(8)60(53(85-13)41-57(78)73-38-27-33-52(73)61(86-14)47(9)62(79)67-50(39-48-29-21-18-22-30-48)43-87(83,84)42-49-31-23-19-24-32-49)72(12)65(82)58(44(4)5)68-63(80)59(45(6)7)71(11)36-28-35-55(76)70-69-54(75)34-25-20-26-37-74-56(77)40-51(64(74)81)66(10,16-2)17-3/h18-19,21-24,29-32,40,44-47,50,52-53,58-61,77,81H,15-17,20,25-28,33-39,41-43H2,1-14H3,(H,67,79)(H,68,80)(H,69,75)(H,70,76)
• InChIKey: NWEMOOQMBINVIY-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 258.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 37
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1235.68
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-[(1-benzylsulfonyl-3-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The IUPAC name of N-[1-[2-[3-[(1-benzylsulfonyl-3-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (CID 123403862) is N-[1-[2-[3-[(1-benzylsulfonyl-3-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

What is the SMILES notation for N-[1-[2-[3-[(1-benzylsulfonyl-3-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The canonical SMILES for N-[1-[2-[3-[(1-benzylsulfonyl-3-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)CS(=O)(=O)Cc1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCC(=O)NNC(=O)CCCCCn1c(O)cc(C(C)(CC)CC)c1O)C(C)C.

What is the InChIKey of N-[1-[2-[3-[(1-benzylsulfonyl-3-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The InChIKey is NWEMOOQMBINVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H106N8O12S/c1-15-46(8)60(53(85-13)41-57(78)73-38-27-33-52(73)61(86-14)47(9)62(79)67-50(39-48-29-21-18-22-30-48)43-87(83,84)42-49-31-23-19-24-32-49)72(12)65(82)58(44(4)5)68-63(80)59(45(6)7)71(11)36-28-35-55(76)70-69-54(75)34-25-20-26-37-74-56(77)40-51(64(74)81)66(10,16-2)17-3/h18-19,21-24,29-32,40,44-47,50,52-53,58-61,77,81H,15-17,20,25-28,33-39,41-43H2,1-14H3,(H,67,79)(H,68,80)(H,69,75)(H,70,76).

What are the key properties of N-[1-[2-[3-[(1-benzylsulfonyl-3-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

N-[1-[2-[3-[(1-benzylsulfonyl-3-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide has a molecular weight of 1235.68 g/mol, XLogP of 7.82, 37 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[3-[(1-benzylsulfonyl-3-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 123403862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).