5-fluoro-3-[[4-methyl-2-[[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoyl]amino]pentanoyl]amino]-2-oxopentanoic acid

About 5-fluoro-3-[[4-methyl-2-[[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoyl]amino]pentanoyl]amino]-2-oxopentanoic acid

5-fluoro-3-[[4-methyl-2-[[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoyl]amino]pentanoyl]amino]-2-oxopentanoic acid (PubChem CID 89203817) has the molecular formula C27H38FN3O7 and a molecular weight of 535.61 g/mol. Its IUPAC name is 5-fluoro-3-[[4-methyl-2-[[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoyl]amino]pentanoyl]amino]-2-oxopentanoic acid.

Molecular Properties

Compound Name	5-fluoro-3-[[4-methyl-2-[[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoyl]amino]pentanoyl]amino]-2-oxopentanoic acid
PubChem CID	89203817
Molecular Formula	C27H38FN3O7
Molecular Weight	535.61 g/mol
Exact Mass	535.27
IUPAC Name	5-fluoro-3-[[4-methyl-2-[[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoyl]amino]pentanoyl]amino]-2-oxopentanoic acid
SMILES	CC(C)CC(NC(=O)[C@H](C/C=C/c1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(CCF)C(=O)C(=O)O
InChI	InChI=1S/C27H38FN3O7/c1-17(2)16-21(24(34)29-19(14-15-28)22(32)25(35)36)30-23(33)20(31-26(37)38-27(3,4)5)13-9-12-18-10-7-6-8-11-18/h6-12,17,19-21H,13-16H2,1-5H3,(H,29,34)(H,30,33)(H,31,37)(H,35,36)/b12-9+/t19?,20-,21?/m0/s1
InChIKey	GTTGKSIDWCPXBY-UDDLAPMNSA-N
XLogP	3.01
TPSA	150.90 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[4-methyl-2-[[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoyl]amino]pentanoyl]amino]-2-oxopentanoic acid?

The IUPAC name of 5-fluoro-3-[[4-methyl-2-[[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoyl]amino]pentanoyl]amino]-2-oxopentanoic acid (CID 89203817) is 5-fluoro-3-[[4-methyl-2-[[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoyl]amino]pentanoyl]amino]-2-oxopentanoic acid.

What is the SMILES notation for 5-fluoro-3-[[4-methyl-2-[[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoyl]amino]pentanoyl]amino]-2-oxopentanoic acid?

The canonical SMILES for 5-fluoro-3-[[4-methyl-2-[[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoyl]amino]pentanoyl]amino]-2-oxopentanoic acid is CC(C)CC(NC(=O)[C@H](C/C=C/c1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(CCF)C(=O)C(=O)O.

What is the InChIKey of 5-fluoro-3-[[4-methyl-2-[[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoyl]amino]pentanoyl]amino]-2-oxopentanoic acid?

The InChIKey is GTTGKSIDWCPXBY-UDDLAPMNSA-N. The full InChI is InChI=1S/C27H38FN3O7/c1-17(2)16-21(24(34)29-19(14-15-28)22(32)25(35)36)30-23(33)20(31-26(37)38-27(3,4)5)13-9-12-18-10-7-6-8-11-18/h6-12,17,19-21H,13-16H2,1-5H3,(H,29,34)(H,30,33)(H,31,37)(H,35,36)/b12-9+/t19?,20-,21?/m0/s1.

What are the key properties of 5-fluoro-3-[[4-methyl-2-[[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoyl]amino]pentanoyl]amino]-2-oxopentanoic acid?

5-fluoro-3-[[4-methyl-2-[[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoyl]amino]pentanoyl]amino]-2-oxopentanoic acid has a molecular weight of 535.61 g/mol, XLogP of 3.01, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-3-[[4-methyl-2-[[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoyl]amino]pentanoyl]amino]-2-oxopentanoic acid is sourced from PubChem (CID 89203817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).