N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[(1-cyclohexyl-2-methylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxamide

C₂₉H₄₈FN₇O₆ — CID 57391258

About N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[(1-cyclohexyl-2-methylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxamide

N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[(1-cyclohexyl-2-methylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxamide (PubChem CID 57391258) has the molecular formula C₂₉H₄₈FN₇O₆ and a molecular weight of 609.74 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[(1-cyclohexyl-2-methylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[(1-cyclohexyl-2-methylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxamide
• PubChem CID: 57391258
• Molecular Formula: C₂₉H₄₈FN₇O₆
• Molecular Weight: 609.74 g/mol
• Exact Mass: 609.37
• IUPAC Name: N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[(1-cyclohexyl-2-methylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(C)C)C(=O)NC(C)(C)CC1CCCCC1
• InChI: InChI=1S/C29H48FN7O6/c1-15(2)12-19(24(39)37-29(5,6)13-17-10-8-7-9-11-17)33-27(42)21(16(3)4)34-23(38)18(31)14-32-26(41)22-20(30)25(40)36-28(43)35-22/h15-19,21H,7-14,31H2,1-6H3,(H,32,41)(H,33,42)(H,34,38)(H,37,39)(H2,35,36,40,43)/t18-,19-,21-/m0/s1
• InChIKey: CELDFOJHMBYDIN-ZJOUEHCJSA-N
• XLogP: 0.80
• TPSA: 208.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.74
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[(1-cyclohexyl-2-methylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxamide?

The IUPAC name of N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[(1-cyclohexyl-2-methylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxamide (CID 57391258) is N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[(1-cyclohexyl-2-methylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxamide.

What is the SMILES notation for N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[(1-cyclohexyl-2-methylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxamide?

The canonical SMILES for N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[(1-cyclohexyl-2-methylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(C)C)C(=O)NC(C)(C)CC1CCCCC1.

What is the InChIKey of N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[(1-cyclohexyl-2-methylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxamide?

The InChIKey is CELDFOJHMBYDIN-ZJOUEHCJSA-N. The full InChI is InChI=1S/C29H48FN7O6/c1-15(2)12-19(24(39)37-29(5,6)13-17-10-8-7-9-11-17)33-27(42)21(16(3)4)34-23(38)18(31)14-32-26(41)22-20(30)25(40)36-28(43)35-22/h15-19,21H,7-14,31H2,1-6H3,(H,32,41)(H,33,42)(H,34,38)(H,37,39)(H2,35,36,40,43)/t18-,19-,21-/m0/s1.

What are the key properties of N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[(1-cyclohexyl-2-methylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxamide?

N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[(1-cyclohexyl-2-methylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxamide has a molecular weight of 609.74 g/mol, XLogP of 0.80, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[(1-cyclohexyl-2-methylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 57391258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 57391258 — identifiers, structure, computed properties (public domain)

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