(2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxopent-1-en-3-yl]carbamoylamino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carboxamide

C28H41N5O6 — CID 143362590

About (2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxopent-1-en-3-yl]carbamoylamino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carboxamide

(2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxopent-1-en-3-yl]carbamoylamino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carboxamide (PubChem CID 143362590) has the molecular formula C28H41N5O6 and a molecular weight of 543.67 g/mol. Its IUPAC name is (2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxopent-1-en-3-yl]carbamoylamino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxopent-1-en-3-yl]carbamoylamino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143362590
• Molecular Formula: C28H41N5O6
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.31
• IUPAC Name: (2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxopent-1-en-3-yl]carbamoylamino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carboxamide
• SMILES: C=C(C)[C@H](NC(=O)N[C@H](C(=O)N1CC[C@H](C(=C)C)[C@H]1C(=O)NC(CC1C=C1)C(=O)C(N)=O)C(C)(C)C)C(C)=O
• InChI: InChI=1S/C28H41N5O6/c1-14(2)18-11-12-33(21(18)25(37)30-19(13-17-9-10-17)22(35)24(29)36)26(38)23(28(6,7)8)32-27(39)31-20(15(3)4)16(5)34/h9-10,17-21,23H,1,3,11-13H2,2,4-8H3,(H2,29,36)(H,30,37)(H2,31,32,39)/t18-,19?,20+,21+,23-/m1/s1
• InChIKey: JIDOLLAJRHEPJE-BAVIDYCMSA-N
• XLogP: 1.14
• TPSA: 167.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxopent-1-en-3-yl]carbamoylamino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxopent-1-en-3-yl]carbamoylamino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carboxamide (CID 143362590) is (2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxopent-1-en-3-yl]carbamoylamino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxopent-1-en-3-yl]carbamoylamino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxopent-1-en-3-yl]carbamoylamino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carboxamide is C=C(C)[C@H](NC(=O)N[C@H](C(=O)N1CC[C@H](C(=C)C)[C@H]1C(=O)NC(CC1C=C1)C(=O)C(N)=O)C(C)(C)C)C(C)=O.

What is the InChIKey of (2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxopent-1-en-3-yl]carbamoylamino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carboxamide?

The InChIKey is JIDOLLAJRHEPJE-BAVIDYCMSA-N. The full InChI is InChI=1S/C28H41N5O6/c1-14(2)18-11-12-33(21(18)25(37)30-19(13-17-9-10-17)22(35)24(29)36)26(38)23(28(6,7)8)32-27(39)31-20(15(3)4)16(5)34/h9-10,17-21,23H,1,3,11-13H2,2,4-8H3,(H2,29,36)(H,30,37)(H2,31,32,39)/t18-,19?,20+,21+,23-/m1/s1.

What are the key properties of (2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxopent-1-en-3-yl]carbamoylamino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxopent-1-en-3-yl]carbamoylamino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carboxamide has a molecular weight of 543.67 g/mol, XLogP of 1.14, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxopent-1-en-3-yl]carbamoylamino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143362590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).