N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide

C42H73N5O9S — CID 59380766

About N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide

N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide (PubChem CID 59380766) has the molecular formula C42H73N5O9S and a molecular weight of 824.14 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
• PubChem CID: 59380766
• Molecular Formula: C42H73N5O9S
• Molecular Weight: 824.14 g/mol
• Exact Mass: 823.51
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-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(C)=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)CC(SC)C1=O)C(C)C
• InChI: InChI=1S/C42H73N5O9S/c1-14-27(6)38(31(55-11)23-34(50)46-22-18-19-30(46)39(56-12)28(7)29(8)48)45(10)42(54)36(25(2)3)43-40(52)37(26(4)5)44(9)33(49)20-16-15-17-21-47-35(51)24-32(57-13)41(47)53/h25-28,30-32,36-39H,14-24H2,1-13H3,(H,43,52)/t27-,28-,30-,31+,32?,36-,37-,38-,39+/m0/s1
• InChIKey: MBVDVTFZTZTJHF-MOIUKMFWSA-N
• XLogP: 4.17
• TPSA: 162.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	824.14
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide (CID 59380766) is N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-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(C)=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)CC(SC)C1=O)C(C)C.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide?

The InChIKey is MBVDVTFZTZTJHF-MOIUKMFWSA-N. The full InChI is InChI=1S/C42H73N5O9S/c1-14-27(6)38(31(55-11)23-34(50)46-22-18-19-30(46)39(56-12)28(7)29(8)48)45(10)42(54)36(25(2)3)43-40(52)37(26(4)5)44(9)33(49)20-16-15-17-21-47-35(51)24-32(57-13)41(47)53/h25-28,30-32,36-39H,14-24H2,1-13H3,(H,43,52)/t27-,28-,30-,31+,32?,36-,37-,38-,39+/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide?

N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide has a molecular weight of 824.14 g/mol, XLogP of 4.17, 24 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide is sourced from PubChem (CID 59380766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).