(2S,4S)-1-[2-[[1-(2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[4-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide

C37H57N5O7 — CID 143363496

About (2S,4S)-1-[2-[[1-(2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[4-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide

(2S,4S)-1-[2-[[1-(2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[4-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143363496) has the molecular formula C37H57N5O7 and a molecular weight of 683.89 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[1-(2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[4-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[2-[[1-(2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[4-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143363496
• Molecular Formula: C37H57N5O7
• Molecular Weight: 683.89 g/mol
• Exact Mass: 683.43
• IUPAC Name: (2S,4S)-1-[2-[[1-(2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[4-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)C(NC(=O)NC(C(=O)c1ccccc1OC)C(C)C)C(C)(C)C)C(C)CC
• InChI: InChI=1S/C37H57N5O7/c1-12-18-38-34(46)31(44)29(23(7)13-2)39-33(45)26-19-24(21(3)4)20-42(26)35(47)32(37(8,9)10)41-36(48)40-28(22(5)6)30(43)25-16-14-15-17-27(25)49-11/h12,14-17,21-24,26,28-29,32H,1,13,18-20H2,2-11H3,(H,38,46)(H,39,45)(H2,40,41,48)/t23?,24-,26+,28?,29?,32?/m1/s1
• InChIKey: GHKAVWYWBHNMSL-SFKVFWCRSA-N
• XLogP: 3.89
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.89
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 (2S,4S)-1-[2-[[1-(2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[4-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[2-[[1-(2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[4-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide (CID 143363496) is (2S,4S)-1-[2-[[1-(2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[4-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[2-[[1-(2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[4-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[2-[[1-(2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[4-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)C(NC(=O)NC(C(=O)c1ccccc1OC)C(C)C)C(C)(C)C)C(C)CC.

What is the InChIKey of (2S,4S)-1-[2-[[1-(2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[4-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is GHKAVWYWBHNMSL-SFKVFWCRSA-N. The full InChI is InChI=1S/C37H57N5O7/c1-12-18-38-34(46)31(44)29(23(7)13-2)39-33(45)26-19-24(21(3)4)20-42(26)35(47)32(37(8,9)10)41-36(48)40-28(22(5)6)30(43)25-16-14-15-17-27(25)49-11/h12,14-17,21-24,26,28-29,32H,1,13,18-20H2,2-11H3,(H,38,46)(H,39,45)(H2,40,41,48)/t23?,24-,26+,28?,29?,32?/m1/s1.

What are the key properties of (2S,4S)-1-[2-[[1-(2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[4-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

(2S,4S)-1-[2-[[1-(2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[4-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 683.89 g/mol, XLogP of 3.89, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[2-[[1-(2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[4-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143363496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).