[(2R,3S)-3-amino-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

C31H44F2N4O4 — CID 58998622

About [(2R,3S)-3-amino-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

[(2R,3S)-3-amino-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (PubChem CID 58998622) has the molecular formula C31H44F2N4O4 and a molecular weight of 574.71 g/mol. Its IUPAC name is [(2R,3S)-3-amino-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.

Molecular Properties

• Compound Name: [(2R,3S)-3-amino-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
• PubChem CID: 58998622
• Molecular Formula: C31H44F2N4O4
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.33
• IUPAC Name: [(2R,3S)-3-amino-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNC(CC(C)C)C(N)=O)[C@@H](N)Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C31H44F2N4O4/c1-6-8-37(9-7-2)30(39)22-11-20(5)12-23(16-22)31(40)41-28(18-36-27(29(35)38)10-19(3)4)26(34)15-21-13-24(32)17-25(33)14-21/h11-14,16-17,19,26-28,36H,6-10,15,18,34H2,1-5H3,(H2,35,38)/t26-,27?,28+/m0/s1
• InChIKey: WRCGHWURQLVEFG-RSTHSURTSA-N
• XLogP: 4.12
• TPSA: 127.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?

The IUPAC name of [(2R,3S)-3-amino-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (CID 58998622) is [(2R,3S)-3-amino-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.

What is the SMILES notation for [(2R,3S)-3-amino-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?

The canonical SMILES for [(2R,3S)-3-amino-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNC(CC(C)C)C(N)=O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.

What is the InChIKey of [(2R,3S)-3-amino-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?

The InChIKey is WRCGHWURQLVEFG-RSTHSURTSA-N. The full InChI is InChI=1S/C31H44F2N4O4/c1-6-8-37(9-7-2)30(39)22-11-20(5)12-23(16-22)31(40)41-28(18-36-27(29(35)38)10-19(3)4)26(34)15-21-13-24(32)17-25(33)14-21/h11-14,16-17,19,26-28,36H,6-10,15,18,34H2,1-5H3,(H2,35,38)/t26-,27?,28+/m0/s1.

What are the key properties of [(2R,3S)-3-amino-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?

[(2R,3S)-3-amino-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate has a molecular weight of 574.71 g/mol, XLogP of 4.12, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-amino-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is sourced from PubChem (CID 58998622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).