(2S)-2-amino-N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-3-phenylpropanamide

C30H36N4O4 — CID 44583284

About (2S)-2-amino-N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-3-phenylpropanamide

(2S)-2-amino-N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-3-phenylpropanamide (PubChem CID 44583284) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-3-phenylpropanamide
• PubChem CID: 44583284
• Molecular Formula: C30H36N4O4
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.27
• IUPAC Name: (2S)-2-amino-N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-3-phenylpropanamide
• SMILES: CC(C)(C)c1cc(C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)c2ccccc2)C(N)=O)ccc1O
• InChI: InChI=1S/C30H36N4O4/c1-30(2,3)22-16-20(14-15-25(22)35)18-24(27(32)36)33-29(38)26(21-12-8-5-9-13-21)34-28(37)23(31)17-19-10-6-4-7-11-19/h4-16,23-24,26,35H,17-18,31H2,1-3H3,(H2,32,36)(H,33,38)(H,34,37)/t23-,24-,26-/m0/s1
• InChIKey: KPSNFWJYWVPDCQ-GNKBHMEESA-N
• XLogP: 2.63
• TPSA: 147.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-amino-N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-3-phenylpropanamide (CID 44583284) is (2S)-2-amino-N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-amino-N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-amino-N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-3-phenylpropanamide is CC(C)(C)c1cc(C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)c2ccccc2)C(N)=O)ccc1O.

What is the InChIKey of (2S)-2-amino-N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-3-phenylpropanamide?

The InChIKey is KPSNFWJYWVPDCQ-GNKBHMEESA-N. The full InChI is InChI=1S/C30H36N4O4/c1-30(2,3)22-16-20(14-15-25(22)35)18-24(27(32)36)33-29(38)26(21-12-8-5-9-13-21)34-28(37)23(31)17-19-10-6-4-7-11-19/h4-16,23-24,26,35H,17-18,31H2,1-3H3,(H2,32,36)(H,33,38)(H,34,37)/t23-,24-,26-/m0/s1.

What are the key properties of (2S)-2-amino-N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-3-phenylpropanamide?

(2S)-2-amino-N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-3-phenylpropanamide has a molecular weight of 516.64 g/mol, XLogP of 2.63, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-3-phenylpropanamide is sourced from PubChem (CID 44583284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).