2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid

C29H39FN4O4 — CID 71185845

About 2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid

2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid (PubChem CID 71185845) has the molecular formula C29H39FN4O4 and a molecular weight of 526.65 g/mol. Its IUPAC name is 2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid
• PubChem CID: 71185845
• Molecular Formula: C29H39FN4O4
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.30
• IUPAC Name: 2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid
• SMILES: CN(CC(=O)O)[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(CN)c(F)c1
• InChI: InChI=1S/C29H39FN4O4/c1-34(19-27(35)36)26(16-21-10-6-3-7-11-21)29(38)33-25(15-20-8-4-2-5-9-20)28(37)32-18-22-12-13-23(17-31)24(30)14-22/h2,4-5,8-9,12-14,21,25-26H,3,6-7,10-11,15-19,31H2,1H3,(H,32,37)(H,33,38)(H,35,36)/t25-,26+/m0/s1
• InChIKey: DJSDHDNLNWSZRP-IZZNHLLZSA-N
• XLogP: 2.98
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid?

The IUPAC name of 2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid (CID 71185845) is 2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid.

What is the SMILES notation for 2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid?

The canonical SMILES for 2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid is CN(CC(=O)O)[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(CN)c(F)c1.

What is the InChIKey of 2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid?

The InChIKey is DJSDHDNLNWSZRP-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H39FN4O4/c1-34(19-27(35)36)26(16-21-10-6-3-7-11-21)29(38)33-25(15-20-8-4-2-5-9-20)28(37)32-18-22-12-13-23(17-31)24(30)14-22/h2,4-5,8-9,12-14,21,25-26H,3,6-7,10-11,15-19,31H2,1H3,(H,32,37)(H,33,38)(H,35,36)/t25-,26+/m0/s1.

What are the key properties of 2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid?

2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid has a molecular weight of 526.65 g/mol, XLogP of 2.98, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid is sourced from PubChem (CID 71185845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).