(2S)-2-[[(2S)-2-[[3-[[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]methyl]oxetan-3-yl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C30H41N5O7 — CID 155546570

About (2S)-2-[[(2S)-2-[[3-[[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]methyl]oxetan-3-yl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[3-[[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]methyl]oxetan-3-yl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 155546570) has the molecular formula C30H41N5O7 and a molecular weight of 583.69 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[3-[[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]methyl]oxetan-3-yl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[3-[[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]methyl]oxetan-3-yl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 155546570
• Molecular Formula: C30H41N5O7
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.30
• IUPAC Name: (2S)-2-[[(2S)-2-[[3-[[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]methyl]oxetan-3-yl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC1(CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)COC1)C(=O)O
• InChI: InChI=1S/C30H41N5O7/c1-19(2)12-25(29(40)41)34-28(39)24(14-20-6-4-3-5-7-20)35-30(17-42-18-30)16-33-26(37)15-32-27(38)23(31)13-21-8-10-22(36)11-9-21/h3-11,19,23-25,35-36H,12-18,31H2,1-2H3,(H,32,38)(H,33,37)(H,34,39)(H,40,41)/t23-,24-,25-/m0/s1
• InChIKey: XBIMMMUJDXJYQS-SDHOMARFSA-N
• XLogP: 0.08
• TPSA: 192.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[3-[[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]methyl]oxetan-3-yl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[3-[[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]methyl]oxetan-3-yl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 155546570) is (2S)-2-[[(2S)-2-[[3-[[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]methyl]oxetan-3-yl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[3-[[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]methyl]oxetan-3-yl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[3-[[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]methyl]oxetan-3-yl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC1(CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)COC1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[3-[[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]methyl]oxetan-3-yl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is XBIMMMUJDXJYQS-SDHOMARFSA-N. The full InChI is InChI=1S/C30H41N5O7/c1-19(2)12-25(29(40)41)34-28(39)24(14-20-6-4-3-5-7-20)35-30(17-42-18-30)16-33-26(37)15-32-27(38)23(31)13-21-8-10-22(36)11-9-21/h3-11,19,23-25,35-36H,12-18,31H2,1-2H3,(H,32,38)(H,33,37)(H,34,39)(H,40,41)/t23-,24-,25-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[3-[[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]methyl]oxetan-3-yl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[3-[[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]methyl]oxetan-3-yl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 583.69 g/mol, XLogP of 0.08, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[3-[[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]methyl]oxetan-3-yl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 155546570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).