(2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2R)-1-[4-ethyl-3-[(E)-hydroxyiminomethyl]-2,5-dioxocycloheptyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide

C41H66N6O8 — CID 143360666

About (2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2R)-1-[4-ethyl-3-[(E)-hydroxyiminomethyl]-2,5-dioxocycloheptyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide

(2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2R)-1-[4-ethyl-3-[(E)-hydroxyiminomethyl]-2,5-dioxocycloheptyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143360666) has the molecular formula C41H66N6O8 and a molecular weight of 771.01 g/mol. Its IUPAC name is (2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2R)-1-[4-ethyl-3-[(E)-hydroxyiminomethyl]-2,5-dioxocycloheptyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2R)-1-[4-ethyl-3-[(E)-hydroxyiminomethyl]-2,5-dioxocycloheptyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143360666
• Molecular Formula: C41H66N6O8
• Molecular Weight: 771.01 g/mol
• Exact Mass: 770.49
• IUPAC Name: (2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2R)-1-[4-ethyl-3-[(E)-hydroxyiminomethyl]-2,5-dioxocycloheptyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)N[C@H](CC1CCC(=O)C(CC)C(/C=N/O)C1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C41H66N6O8/c1-11-17-42-37(52)34(50)29(18-24-13-14-24)44-36(51)30-19-26(23(3)4)22-47(30)38(53)35(41(8,9)10)46-39(54)45-32(40(5,6)7)20-25-15-16-31(48)27(12-2)28(21-43-55)33(25)49/h11,21,23-30,32,35,55H,1,12-20,22H2,2-10H3,(H,42,52)(H,44,51)(H2,45,46,54)/b43-21+/t25?,26-,27?,28?,29?,30+,32-,35-/m1/s1
• InChIKey: WBSFPRMFZQFUGW-QTFVVWCISA-N
• XLogP: 4.18
• TPSA: 203.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	771.01
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2R)-1-[4-ethyl-3-[(E)-hydroxyiminomethyl]-2,5-dioxocycloheptyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2R)-1-[4-ethyl-3-[(E)-hydroxyiminomethyl]-2,5-dioxocycloheptyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide (CID 143360666) is (2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2R)-1-[4-ethyl-3-[(E)-hydroxyiminomethyl]-2,5-dioxocycloheptyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2R)-1-[4-ethyl-3-[(E)-hydroxyiminomethyl]-2,5-dioxocycloheptyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2R)-1-[4-ethyl-3-[(E)-hydroxyiminomethyl]-2,5-dioxocycloheptyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)N[C@H](CC1CCC(=O)C(CC)C(/C=N/O)C1=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2R)-1-[4-ethyl-3-[(E)-hydroxyiminomethyl]-2,5-dioxocycloheptyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is WBSFPRMFZQFUGW-QTFVVWCISA-N. The full InChI is InChI=1S/C41H66N6O8/c1-11-17-42-37(52)34(50)29(18-24-13-14-24)44-36(51)30-19-26(23(3)4)22-47(30)38(53)35(41(8,9)10)46-39(54)45-32(40(5,6)7)20-25-15-16-31(48)27(12-2)28(21-43-55)33(25)49/h11,21,23-30,32,35,55H,1,12-20,22H2,2-10H3,(H,42,52)(H,44,51)(H2,45,46,54)/b43-21+/t25?,26-,27?,28?,29?,30+,32-,35-/m1/s1.

What are the key properties of (2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2R)-1-[4-ethyl-3-[(E)-hydroxyiminomethyl]-2,5-dioxocycloheptyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

(2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2R)-1-[4-ethyl-3-[(E)-hydroxyiminomethyl]-2,5-dioxocycloheptyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 771.01 g/mol, XLogP of 4.18, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2R)-1-[4-ethyl-3-[(E)-hydroxyiminomethyl]-2,5-dioxocycloheptyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143360666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).