(4S)-5-[4-(acetyloxymethyl)anilino]-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid

C27H33N5O11 — CID 175618127

About (4S)-5-[4-(acetyloxymethyl)anilino]-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid

(4S)-5-[4-(acetyloxymethyl)anilino]-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid (PubChem CID 175618127) has the molecular formula C27H33N5O11 and a molecular weight of 603.59 g/mol. Its IUPAC name is (4S)-5-[4-(acetyloxymethyl)anilino]-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[4-(acetyloxymethyl)anilino]-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 175618127
• Molecular Formula: C27H33N5O11
• Molecular Weight: 603.59 g/mol
• Exact Mass: 603.22
• IUPAC Name: (4S)-5-[4-(acetyloxymethyl)anilino]-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)OCc1ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)CCN2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C27H33N5O11/c1-15(28-21(35)11-12-32-22(36)8-9-23(32)37)25(40)31-20(13-33)27(42)30-19(7-10-24(38)39)26(41)29-18-5-3-17(4-6-18)14-43-16(2)34/h3-6,8-9,15,19-20,33H,7,10-14H2,1-2H3,(H,28,35)(H,29,41)(H,30,42)(H,31,40)(H,38,39)/t15-,19+,20+/m1/s1
• InChIKey: JLPGJBMXHHRYSF-XPGWFJOJSA-N
• XLogP: -1.67
• TPSA: 237.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.59
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[4-(acetyloxymethyl)anilino]-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[4-(acetyloxymethyl)anilino]-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid (CID 175618127) is (4S)-5-[4-(acetyloxymethyl)anilino]-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[4-(acetyloxymethyl)anilino]-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[4-(acetyloxymethyl)anilino]-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid is CC(=O)OCc1ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)CCN2C(=O)C=CC2=O)cc1.

What is the InChIKey of (4S)-5-[4-(acetyloxymethyl)anilino]-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is JLPGJBMXHHRYSF-XPGWFJOJSA-N. The full InChI is InChI=1S/C27H33N5O11/c1-15(28-21(35)11-12-32-22(36)8-9-23(32)37)25(40)31-20(13-33)27(42)30-19(7-10-24(38)39)26(41)29-18-5-3-17(4-6-18)14-43-16(2)34/h3-6,8-9,15,19-20,33H,7,10-14H2,1-2H3,(H,28,35)(H,29,41)(H,30,42)(H,31,40)(H,38,39)/t15-,19+,20+/m1/s1.

What are the key properties of (4S)-5-[4-(acetyloxymethyl)anilino]-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[4-(acetyloxymethyl)anilino]-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 603.59 g/mol, XLogP of -1.67, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[4-(acetyloxymethyl)anilino]-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175618127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).