[4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C42H67N5O9 — CID 59557317

About [4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 59557317) has the molecular formula C42H67N5O9 and a molecular weight of 786.02 g/mol. Its IUPAC name is [4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 59557317
• Molecular Formula: C42H67N5O9
• Molecular Weight: 786.02 g/mol
• Exact Mass: 785.49
• IUPAC Name: [4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(C)=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NCC(=O)CCCCCN2C(=O)CC(C)C2=O)cc1)C(C)C
• InChI: InChI=1S/C42H67N5O9/c1-12-28(6)38(34(55-11)23-30(8)48)45(9)41(53)36(26(2)3)44-39(51)37(27(4)5)46(10)42(54)56-25-31-17-19-32(20-18-31)43-24-33(49)16-14-13-15-21-47-35(50)22-29(7)40(47)52/h17-20,26-29,34,36-38,43H,12-16,21-25H2,1-11H3,(H,44,51)/t28-,29?,34+,36-,37-,38-/m0/s1
• InChIKey: WPIUQQOMHIHAJI-DWEWBBHQSA-N
• XLogP: 5.22
• TPSA: 171.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.02
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
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 [4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of [4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 59557317) is [4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CC[C@H](C)[C@@H]([C@@H](CC(C)=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NCC(=O)CCCCCN2C(=O)CC(C)C2=O)cc1)C(C)C.

What is the InChIKey of [4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is WPIUQQOMHIHAJI-DWEWBBHQSA-N. The full InChI is InChI=1S/C42H67N5O9/c1-12-28(6)38(34(55-11)23-30(8)48)45(9)41(53)36(26(2)3)44-39(51)37(27(4)5)46(10)42(54)56-25-31-17-19-32(20-18-31)43-24-33(49)16-14-13-15-21-47-35(50)22-29(7)40(47)52/h17-20,26-29,34,36-38,43H,12-16,21-25H2,1-11H3,(H,44,51)/t28-,29?,34+,36-,37-,38-/m0/s1.

What are the key properties of [4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

[4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 786.02 g/mol, XLogP of 5.22, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 59557317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).