(2S)-2-amino-N-[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]-3-(4-hydroxyphenyl)propanamide

C23H31N5O4 — CID 10003437

About (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]-3-(4-hydroxyphenyl)propanamide

(2S)-2-amino-N-[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 10003437) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]-3-(4-hydroxyphenyl)propanamide
• PubChem CID: 10003437
• Molecular Formula: C23H31N5O4
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.24
• IUPAC Name: (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]-3-(4-hydroxyphenyl)propanamide
• SMILES: C[C@H](CN[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
• InChI: InChI=1S/C23H31N5O4/c1-15(28-22(31)19(24)11-17-7-9-18(29)10-8-17)13-26-20(23(32)27-14-21(25)30)12-16-5-3-2-4-6-16/h2-10,15,19-20,26,29H,11-14,24H2,1H3,(H2,25,30)(H,27,32)(H,28,31)/t15-,19+,20+/m1/s1
• InChIKey: OWBMIQZXITXARJ-XPGWFJOJSA-N
• XLogP: -0.43
• TPSA: 159.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]-3-(4-hydroxyphenyl)propanamide?

The IUPAC name of (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]-3-(4-hydroxyphenyl)propanamide (CID 10003437) is (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]-3-(4-hydroxyphenyl)propanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]-3-(4-hydroxyphenyl)propanamide?

The canonical SMILES for (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]-3-(4-hydroxyphenyl)propanamide is C[C@H](CN[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1.

What is the InChIKey of (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]-3-(4-hydroxyphenyl)propanamide?

The InChIKey is OWBMIQZXITXARJ-XPGWFJOJSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-15(28-22(31)19(24)11-17-7-9-18(29)10-8-17)13-26-20(23(32)27-14-21(25)30)12-16-5-3-2-4-6-16/h2-10,15,19-20,26,29H,11-14,24H2,1H3,(H2,25,30)(H,27,32)(H,28,31)/t15-,19+,20+/m1/s1.

What are the key properties of (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]-3-(4-hydroxyphenyl)propanamide?

(2S)-2-amino-N-[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 441.53 g/mol, XLogP of -0.43, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 10003437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).