5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-[[(3S,4S)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-5-oxopentanoic acid

C27H42N4O8 — CID 70050041

About 5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-[[(3S,4S)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-5-oxopentanoic acid

5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-[[(3S,4S)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-5-oxopentanoic acid (PubChem CID 70050041) has the molecular formula C27H42N4O8 and a molecular weight of 550.65 g/mol. Its IUPAC name is 5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-[[(3S,4S)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-[[(3S,4S)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 70050041
• Molecular Formula: C27H42N4O8
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.30
• IUPAC Name: 5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-[[(3S,4S)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C27H42N4O8/c1-16(2)13-19(31-26(38)39-27(3,4)5)21(32)15-22(33)29-18(11-12-23(34)35)25(37)30-20(24(28)36)14-17-9-7-6-8-10-17/h6-10,16,18-21,32H,11-15H2,1-5H3,(H2,28,36)(H,29,33)(H,30,37)(H,31,38)(H,34,35)/t18?,19-,20?,21-/m0/s1
• InChIKey: LZWXKLHMGRDNBM-MAHYXTOZSA-N
• XLogP: 1.24
• TPSA: 197.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-[[(3S,4S)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-[[(3S,4S)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-5-oxopentanoic acid (CID 70050041) is 5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-[[(3S,4S)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-[[(3S,4S)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-[[(3S,4S)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O.

What is the InChIKey of 5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-[[(3S,4S)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-5-oxopentanoic acid?

The InChIKey is LZWXKLHMGRDNBM-MAHYXTOZSA-N. The full InChI is InChI=1S/C27H42N4O8/c1-16(2)13-19(31-26(38)39-27(3,4)5)21(32)15-22(33)29-18(11-12-23(34)35)25(37)30-20(24(28)36)14-17-9-7-6-8-10-17/h6-10,16,18-21,32H,11-15H2,1-5H3,(H2,28,36)(H,29,33)(H,30,37)(H,31,38)(H,34,35)/t18?,19-,20?,21-/m0/s1.

What are the key properties of 5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-[[(3S,4S)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-5-oxopentanoic acid?

5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-[[(3S,4S)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-5-oxopentanoic acid has a molecular weight of 550.65 g/mol, XLogP of 1.24, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-[[(3S,4S)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 70050041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).