(3S)-4-[4-(acetyloxymethyl)anilino]-3-[[(2S)-2-[[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

C28H33N5O11 — CID 175618099

About (3S)-4-[4-(acetyloxymethyl)anilino]-3-[[(2S)-2-[[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

(3S)-4-[4-(acetyloxymethyl)anilino]-3-[[(2S)-2-[[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (PubChem CID 175618099) has the molecular formula C28H33N5O11 and a molecular weight of 615.60 g/mol. Its IUPAC name is (3S)-4-[4-(acetyloxymethyl)anilino]-3-[[(2S)-2-[[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[4-(acetyloxymethyl)anilino]-3-[[(2S)-2-[[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 175618099
• Molecular Formula: C28H33N5O11
• Molecular Weight: 615.60 g/mol
• Exact Mass: 615.22
• IUPAC Name: (3S)-4-[4-(acetyloxymethyl)anilino]-3-[[(2S)-2-[[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(=O)OCc1ccc(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)C2CCCN2C(=O)CCN2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C28H33N5O11/c1-16(35)44-15-17-4-6-18(7-5-17)29-26(41)19(13-25(39)40)30-27(42)20(14-34)31-28(43)21-3-2-11-32(21)24(38)10-12-33-22(36)8-9-23(33)37/h4-9,19-21,34H,2-3,10-15H2,1H3,(H,29,41)(H,30,42)(H,31,43)(H,39,40)/t19-,20-,21?/m0/s1
• InChIKey: YGLZKUOAJGBMFI-AHTKWCMKSA-N
• XLogP: -1.57
• TPSA: 228.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.60
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	5
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 (3S)-4-[4-(acetyloxymethyl)anilino]-3-[[(2S)-2-[[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[4-(acetyloxymethyl)anilino]-3-[[(2S)-2-[[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (CID 175618099) is (3S)-4-[4-(acetyloxymethyl)anilino]-3-[[(2S)-2-[[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for (3S)-4-[4-(acetyloxymethyl)anilino]-3-[[(2S)-2-[[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is CC(=O)OCc1ccc(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)C2CCCN2C(=O)CCN2C(=O)C=CC2=O)cc1.

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

The InChIKey is YGLZKUOAJGBMFI-AHTKWCMKSA-N. The full InChI is InChI=1S/C28H33N5O11/c1-16(35)44-15-17-4-6-18(7-5-17)29-26(41)19(13-25(39)40)30-27(42)20(14-34)31-28(43)21-3-2-11-32(21)24(38)10-12-33-22(36)8-9-23(33)37/h4-9,19-21,34H,2-3,10-15H2,1H3,(H,29,41)(H,30,42)(H,31,43)(H,39,40)/t19-,20-,21?/m0/s1.

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

(3S)-4-[4-(acetyloxymethyl)anilino]-3-[[(2S)-2-[[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 615.60 g/mol, XLogP of -1.57, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[4-(acetyloxymethyl)anilino]-3-[[(2S)-2-[[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175618099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).