N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[1-(4-bromophenyl)-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

C29H41BrFN7O6 — CID 57393016

About N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[1-(4-bromophenyl)-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-(4-bromophenyl)-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 57393016) has the molecular formula C29H41BrFN7O6 and a molecular weight of 682.59 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[1-(4-bromophenyl)-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-(4-bromophenyl)-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: 57393016
• Molecular Formula: C29H41BrFN7O6
• Molecular Weight: 682.59 g/mol
• Exact Mass: 681.23
• IUPAC Name: N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[1-(4-bromophenyl)-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)Cc1ccc(Br)cc1
• InChI: InChI=1S/C29H41BrFN7O6/c1-14(2)11-19(24(40)38-29(5,6)12-16-7-9-17(30)10-8-16)34-27(43)21(15(3)4)35-23(39)18(32)13-33-26(42)22-20(31)25(41)37-28(44)36-22/h7-10,14-15,18-19,21H,11-13,32H2,1-6H3,(H,33,42)(H,34,43)(H,35,39)(H,38,40)(H2,36,37,41,44)/t18-,19-,21-/m0/s1
• InChIKey: VEPAPHWAUALGBH-ZJOUEHCJSA-N
• XLogP: 0.83
• TPSA: 208.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.59
LogP ≤ 5	0.83
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-(4-bromophenyl)-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-(4-bromophenyl)-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 57393016) is N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[1-(4-bromophenyl)-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-(4-bromophenyl)-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-(4-bromophenyl)-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)Cc1ccc(Br)cc1.

What is the InChIKey of N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[1-(4-bromophenyl)-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 VEPAPHWAUALGBH-ZJOUEHCJSA-N. The full InChI is InChI=1S/C29H41BrFN7O6/c1-14(2)11-19(24(40)38-29(5,6)12-16-7-9-17(30)10-8-16)34-27(43)21(15(3)4)35-23(39)18(32)13-33-26(42)22-20(31)25(41)37-28(44)36-22/h7-10,14-15,18-19,21H,11-13,32H2,1-6H3,(H,33,42)(H,34,43)(H,35,39)(H,38,40)(H2,36,37,41,44)/t18-,19-,21-/m0/s1.

What are the key properties of N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[1-(4-bromophenyl)-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-(4-bromophenyl)-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 682.59 g/mol, XLogP of 0.83, 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-(4-bromophenyl)-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 57393016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).