(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide

C28H42N6O7 — CID 143363069

About (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide

(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide (PubChem CID 143363069) has the molecular formula C28H42N6O7 and a molecular weight of 574.68 g/mol. Its IUPAC name is (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide
• PubChem CID: 143363069
• Molecular Formula: C28H42N6O7
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.31
• IUPAC Name: (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide
• SMILES: C[C@H](NC(=O)N[C@H](C(=O)N1C[C@@H]2C=C[C@@H]2[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C28H42N6O7/c1-15(25(38)33-9-11-41-12-10-33)30-27(40)32-22(28(2,3)4)26(39)34-14-17-7-8-18(17)20(34)24(37)31-19(13-16-5-6-16)21(35)23(29)36/h7-8,15-20,22H,5-6,9-14H2,1-4H3,(H2,29,36)(H,31,37)(H2,30,32,40)/t15-,17-,18-,19?,20-,22+/m0/s1
• InChIKey: DOVBLWIYMALEDB-SVJAEIFGSA-N
• XLogP: -0.70
• TPSA: 180.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide?

The IUPAC name of (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide (CID 143363069) is (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide.

What is the SMILES notation for (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide?

The canonical SMILES for (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide is C[C@H](NC(=O)N[C@H](C(=O)N1C[C@@H]2C=C[C@@H]2[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C)C(=O)N1CCOCC1.

What is the InChIKey of (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide?

The InChIKey is DOVBLWIYMALEDB-SVJAEIFGSA-N. The full InChI is InChI=1S/C28H42N6O7/c1-15(25(38)33-9-11-41-12-10-33)30-27(40)32-22(28(2,3)4)26(39)34-14-17-7-8-18(17)20(34)24(37)31-19(13-16-5-6-16)21(35)23(29)36/h7-8,15-20,22H,5-6,9-14H2,1-4H3,(H2,29,36)(H,31,37)(H2,30,32,40)/t15-,17-,18-,19?,20-,22+/m0/s1.

What are the key properties of (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide?

(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide has a molecular weight of 574.68 g/mol, XLogP of -0.70, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide is sourced from PubChem (CID 143363069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).