(4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate

C38H59N5O8 — CID 143102295

About (4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate

(4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate (PubChem CID 143102295) has the molecular formula C38H59N5O8 and a molecular weight of 713.92 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
• PubChem CID: 143102295
• Molecular Formula: C38H59N5O8
• Molecular Weight: 713.92 g/mol
• Exact Mass: 713.44
• IUPAC Name: (4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OCc1ccc(OC)cc1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C38H59N5O8/c1-12-14-27(29(44)33(46)39-20-13-2)40-32(45)28-26(23(3)4)19-21-43(28)34(47)30(37(5,6)7)41-36(49)42-31(38(8,9)10)35(48)51-22-24-15-17-25(50-11)18-16-24/h13,15-18,23,26-28,30-31H,2,12,14,19-22H2,1,3-11H3,(H,39,46)(H,40,45)(H2,41,42,49)/t26-,27?,28+,30-,31-/m1/s1
• InChIKey: FTSVTRWNVWYBLR-GRZHHVAXSA-N
• XLogP: 3.90
• TPSA: 172.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.92
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The IUPAC name of (4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate (CID 143102295) is (4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate.

What is the SMILES notation for (4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The canonical SMILES for (4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OCc1ccc(OC)cc1)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The InChIKey is FTSVTRWNVWYBLR-GRZHHVAXSA-N. The full InChI is InChI=1S/C38H59N5O8/c1-12-14-27(29(44)33(46)39-20-13-2)40-32(45)28-26(23(3)4)19-21-43(28)34(47)30(37(5,6)7)41-36(49)42-31(38(8,9)10)35(48)51-22-24-15-17-25(50-11)18-16-24/h13,15-18,23,26-28,30-31H,2,12,14,19-22H2,1,3-11H3,(H,39,46)(H,40,45)(H2,41,42,49)/t26-,27?,28+,30-,31-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

(4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate has a molecular weight of 713.92 g/mol, XLogP of 3.90, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 143102295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).