[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyrimidine-5-carboxylate

C33H42N6O7 — CID 164544254

About [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyrimidine-5-carboxylate

[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyrimidine-5-carboxylate (PubChem CID 164544254) has the molecular formula C33H42N6O7 and a molecular weight of 634.73 g/mol. Its IUPAC name is [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyrimidine-5-carboxylate
• PubChem CID: 164544254
• Molecular Formula: C33H42N6O7
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.31
• IUPAC Name: [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyrimidine-5-carboxylate
• SMILES: COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)N[C@@H](CC3CCCNC3=O)C(=O)COC(=O)c3c(C)nc(C)nc3C)cc12
• InChI: InChI=1S/C33H42N6O7/c1-17(2)13-25(39-32(43)26-15-22-23(37-26)10-7-11-28(22)45-6)31(42)38-24(14-21-9-8-12-34-30(21)41)27(40)16-46-33(44)29-18(3)35-20(5)36-19(29)4/h7,10-11,15,17,21,24-25,37H,8-9,12-14,16H2,1-6H3,(H,34,41)(H,38,42)(H,39,43)/t21?,24-,25?/m0/s1
• InChIKey: JNFGOKUCIAOPPF-QNVARPAVSA-N
• XLogP: 2.86
• TPSA: 181.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyrimidine-5-carboxylate?

The IUPAC name of [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyrimidine-5-carboxylate (CID 164544254) is [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyrimidine-5-carboxylate.

What is the SMILES notation for [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyrimidine-5-carboxylate?

The canonical SMILES for [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyrimidine-5-carboxylate is COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)N[C@@H](CC3CCCNC3=O)C(=O)COC(=O)c3c(C)nc(C)nc3C)cc12.

What is the InChIKey of [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyrimidine-5-carboxylate?

The InChIKey is JNFGOKUCIAOPPF-QNVARPAVSA-N. The full InChI is InChI=1S/C33H42N6O7/c1-17(2)13-25(39-32(43)26-15-22-23(37-26)10-7-11-28(22)45-6)31(42)38-24(14-21-9-8-12-34-30(21)41)27(40)16-46-33(44)29-18(3)35-20(5)36-19(29)4/h7,10-11,15,17,21,24-25,37H,8-9,12-14,16H2,1-6H3,(H,34,41)(H,38,42)(H,39,43)/t21?,24-,25?/m0/s1.

What are the key properties of [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyrimidine-5-carboxylate?

[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyrimidine-5-carboxylate has a molecular weight of 634.73 g/mol, XLogP of 2.86, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyrimidine-5-carboxylate is sourced from PubChem (CID 164544254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).