(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-4-(prop-2-enoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C28H46N6O6 — CID 152799074

About (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-4-(prop-2-enoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-4-(prop-2-enoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 152799074) has the molecular formula C28H46N6O6 and a molecular weight of 562.71 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-4-(prop-2-enoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-4-(prop-2-enoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 152799074
• Molecular Formula: C28H46N6O6
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.35
• IUPAC Name: (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-4-(prop-2-enoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: C=CC(=O)NCC[C@H](NC(=O)NC(C)(C)C)C(=O)N1CCC(C(C)C)[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O
• InChI: InChI=1S/C28H46N6O6/c1-7-21(35)30-13-11-19(32-27(40)33-28(4,5)6)26(39)34-14-12-18(16(2)3)22(34)25(38)31-20(23(36)24(29)37)15-17-9-8-10-17/h7,16-20,22H,1,8-15H2,2-6H3,(H2,29,37)(H,30,35)(H,31,38)(H2,32,33,40)/t18?,19-,20?,22-/m0/s1
• InChIKey: SNABZKCZMPHKEG-OYZUSSLQSA-N
• XLogP: 0.75
• TPSA: 179.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-4-(prop-2-enoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-4-(prop-2-enoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 152799074) is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-4-(prop-2-enoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-4-(prop-2-enoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-4-(prop-2-enoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is C=CC(=O)NCC[C@H](NC(=O)NC(C)(C)C)C(=O)N1CCC(C(C)C)[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O.

What is the InChIKey of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-4-(prop-2-enoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is SNABZKCZMPHKEG-OYZUSSLQSA-N. The full InChI is InChI=1S/C28H46N6O6/c1-7-21(35)30-13-11-19(32-27(40)33-28(4,5)6)26(39)34-14-12-18(16(2)3)22(34)25(38)31-20(23(36)24(29)37)15-17-9-8-10-17/h7,16-20,22H,1,8-15H2,2-6H3,(H2,29,37)(H,30,35)(H,31,38)(H2,32,33,40)/t18?,19-,20?,22-/m0/s1.

What are the key properties of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-4-(prop-2-enoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-4-(prop-2-enoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 562.71 g/mol, XLogP of 0.75, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-4-(prop-2-enoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 152799074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).