[1-[[1-[[4-(butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]carbamic acid

C27H44F2N6O7 — CID 166759292

About [1-[[1-[[4-(butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]carbamic acid

[1-[[1-[[4-(butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]carbamic acid (PubChem CID 166759292) has the molecular formula C27H44F2N6O7 and a molecular weight of 602.68 g/mol. Its IUPAC name is [1-[[1-[[4-(butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[[1-[[4-(butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 166759292
• Molecular Formula: C27H44F2N6O7
• Molecular Weight: 602.68 g/mol
• Exact Mass: 602.32
• IUPAC Name: [1-[[1-[[4-(butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]carbamic acid
• SMILES: CCCCNC(=O)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(CN1CCC(F)(F)CC1)NC(=O)O
• InChI: InChI=1S/C27H44F2N6O7/c1-4-5-9-30-25(40)21(36)18(14-17-6-10-31-22(17)37)32-23(38)19(13-16(2)3)33-24(39)20(34-26(41)42)15-35-11-7-27(28,29)8-12-35/h16-20,34H,4-15H2,1-3H3,(H,30,40)(H,31,37)(H,32,38)(H,33,39)(H,41,42)/t17-,18?,19?,20?/m0/s1
• InChIKey: ORFTVBAPPNSOPI-FKUUAESASA-N
• XLogP: 0.38
• TPSA: 186.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[[4-(butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [1-[[1-[[4-(butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]carbamic acid (CID 166759292) is [1-[[1-[[4-(butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [1-[[1-[[4-(butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [1-[[1-[[4-(butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]carbamic acid is CCCCNC(=O)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(CN1CCC(F)(F)CC1)NC(=O)O.

What is the InChIKey of [1-[[1-[[4-(butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]carbamic acid?

The InChIKey is ORFTVBAPPNSOPI-FKUUAESASA-N. The full InChI is InChI=1S/C27H44F2N6O7/c1-4-5-9-30-25(40)21(36)18(14-17-6-10-31-22(17)37)32-23(38)19(13-16(2)3)33-24(39)20(34-26(41)42)15-35-11-7-27(28,29)8-12-35/h16-20,34H,4-15H2,1-3H3,(H,30,40)(H,31,37)(H,32,38)(H,33,39)(H,41,42)/t17-,18?,19?,20?/m0/s1.

What are the key properties of [1-[[1-[[4-(butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]carbamic acid?

[1-[[1-[[4-(butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 602.68 g/mol, XLogP of 0.38, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[1-[[4-(butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 166759292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).