N-[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-cyano-4-fluorobenzamide

C27H31FN6O5 — CID 58013148

About N-[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-cyano-4-fluorobenzamide

N-[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-cyano-4-fluorobenzamide (PubChem CID 58013148) has the molecular formula C27H31FN6O5 and a molecular weight of 538.58 g/mol. Its IUPAC name is N-[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-cyano-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-cyano-4-fluorobenzamide
• PubChem CID: 58013148
• Molecular Formula: C27H31FN6O5
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.23
• IUPAC Name: N-[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-cyano-4-fluorobenzamide
• SMILES: CC(C)[C@H](NC(=O)c1ccc(F)c(C#N)c1)C(=O)NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
• InChI: InChI=1S/C27H31FN6O5/c1-16(2)24(34-25(37)18-8-9-20(28)19(13-18)14-29)27(39)31-11-10-23(36)33-21(26(38)32-15-22(30)35)12-17-6-4-3-5-7-17/h3-9,13,16,21,24H,10-12,15H2,1-2H3,(H2,30,35)(H,31,39)(H,32,38)(H,33,36)(H,34,37)/t21-,24-/m0/s1
• InChIKey: FXAIWDMBFHYQCK-URXFXBBRSA-N
• XLogP: 0.29
• TPSA: 183.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-cyano-4-fluorobenzamide?

The IUPAC name of N-[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-cyano-4-fluorobenzamide (CID 58013148) is N-[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-cyano-4-fluorobenzamide.

What is the SMILES notation for N-[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-cyano-4-fluorobenzamide?

The canonical SMILES for N-[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-cyano-4-fluorobenzamide is CC(C)[C@H](NC(=O)c1ccc(F)c(C#N)c1)C(=O)NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O.

What is the InChIKey of N-[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-cyano-4-fluorobenzamide?

The InChIKey is FXAIWDMBFHYQCK-URXFXBBRSA-N. The full InChI is InChI=1S/C27H31FN6O5/c1-16(2)24(34-25(37)18-8-9-20(28)19(13-18)14-29)27(39)31-11-10-23(36)33-21(26(38)32-15-22(30)35)12-17-6-4-3-5-7-17/h3-9,13,16,21,24H,10-12,15H2,1-2H3,(H2,30,35)(H,31,39)(H,32,38)(H,33,36)(H,34,37)/t21-,24-/m0/s1.

What are the key properties of N-[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-cyano-4-fluorobenzamide?

N-[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-cyano-4-fluorobenzamide has a molecular weight of 538.58 g/mol, XLogP of 0.29, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[3-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-cyano-4-fluorobenzamide is sourced from PubChem (CID 58013148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).