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

C32H46FN7O6 — CID 57393015

About N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-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)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxamide (PubChem CID 57393015) has the molecular formula C32H46FN7O6 and a molecular weight of 643.76 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-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)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxamide
• PubChem CID: 57393015
• Molecular Formula: C32H46FN7O6
• Molecular Weight: 643.76 g/mol
• Exact Mass: 643.35
• IUPAC Name: N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-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@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)Cc1ccccc1
• InChI: InChI=1S/C32H46FN7O6/c1-18(2)24(37-26(41)21(34)17-35-29(44)25-23(33)28(43)39-31(46)38-25)30(45)36-22(15-19-11-7-5-8-12-19)27(42)40-32(3,4)16-20-13-9-6-10-14-20/h6,9-10,13-14,18-19,21-22,24H,5,7-8,11-12,15-17,34H2,1-4H3,(H,35,44)(H,36,45)(H,37,41)(H,40,42)(H2,38,39,43,46)/t21-,22-,24-/m0/s1
• InChIKey: VZXAHSUYEOXDJX-FIXSFTCYSA-N
• XLogP: 0.99
• TPSA: 208.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.76
LogP ≤ 5	0.99
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)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-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)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxamide (CID 57393015) is N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-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)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-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)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-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@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)Cc1ccccc1.

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

The InChIKey is VZXAHSUYEOXDJX-FIXSFTCYSA-N. The full InChI is InChI=1S/C32H46FN7O6/c1-18(2)24(37-26(41)21(34)17-35-29(44)25-23(33)28(43)39-31(46)38-25)30(45)36-22(15-19-11-7-5-8-12-19)27(42)40-32(3,4)16-20-13-9-6-10-14-20/h6,9-10,13-14,18-19,21-22,24H,5,7-8,11-12,15-17,34H2,1-4H3,(H,35,44)(H,36,45)(H,37,41)(H,40,42)(H2,38,39,43,46)/t21-,22-,24-/m0/s1.

What are the key properties of N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-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)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-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 643.76 g/mol, XLogP of 0.99, 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)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-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 57393015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).