propan-2-yl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride

C31H44ClN5O7 — CID 175879443

About propan-2-yl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride

propan-2-yl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride (PubChem CID 175879443) has the molecular formula C31H44ClN5O7 and a molecular weight of 634.17 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride
• PubChem CID: 175879443
• Molecular Formula: C31H44ClN5O7
• Molecular Weight: 634.17 g/mol
• Exact Mass: 633.29
• IUPAC Name: propan-2-yl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)OC(C)C.Cl
• InChI: InChI=1S/C31H43N5O7.ClH/c1-19(2)14-26(31(42)43-20(3)4)36-30(41)25(16-21-8-6-5-7-9-21)35-28(39)18-33-27(38)17-34-29(40)24(32)15-22-10-12-23(37)13-11-22;/h5-13,19-20,24-26,37H,14-18,32H2,1-4H3,(H,33,38)(H,34,40)(H,35,39)(H,36,41);1H/t24-,25-,26-;/m0./s1
• InChIKey: UJSKZCLMFXBJON-OUKLVGRUSA-N
• XLogP: 1.13
• TPSA: 188.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.17
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride?

The IUPAC name of propan-2-yl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride (CID 175879443) is propan-2-yl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride.

What is the SMILES notation for propan-2-yl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride?

The canonical SMILES for propan-2-yl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)OC(C)C.Cl.

What is the InChIKey of propan-2-yl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride?

The InChIKey is UJSKZCLMFXBJON-OUKLVGRUSA-N. The full InChI is InChI=1S/C31H43N5O7.ClH/c1-19(2)14-26(31(42)43-20(3)4)36-30(41)25(16-21-8-6-5-7-9-21)35-28(39)18-33-27(38)17-34-29(40)24(32)15-22-10-12-23(37)13-11-22;/h5-13,19-20,24-26,37H,14-18,32H2,1-4H3,(H,33,38)(H,34,40)(H,35,39)(H,36,41);1H/t24-,25-,26-;/m0./s1.

What are the key properties of propan-2-yl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride?

propan-2-yl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride has a molecular weight of 634.17 g/mol, XLogP of 1.13, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride is sourced from PubChem (CID 175879443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).