(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C36H49N5O6 — CID 89244274

About (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 89244274) has the molecular formula C36H49N5O6 and a molecular weight of 647.82 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 89244274
• Molecular Formula: C36H49N5O6
• Molecular Weight: 647.82 g/mol
• Exact Mass: 647.37
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C(C)C)C1Cc3ccccc3C1)C2(C)C
• InChI: InChI=1S/C36H49N5O6/c1-7-15-37-33(45)31(43)25(8-2)38-32(44)29-26-24(36(26,5)6)18-41(29)34(46)28(23-16-21-11-9-10-12-22(21)17-23)40-35(47)39-27(19(3)4)30(42)20-13-14-20/h7,9-12,19-20,23-29H,1,8,13-18H2,2-6H3,(H,37,45)(H,38,44)(H2,39,40,47)/t24-,25?,26-,27-,28-,29-/m0/s1
• InChIKey: OFCQDZHQPJVQEE-JSCHLDQZSA-N
• XLogP: 2.32
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.82
LogP ≤ 5	2.32
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 (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 89244274) is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C(C)C)C1Cc3ccccc3C1)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is OFCQDZHQPJVQEE-JSCHLDQZSA-N. The full InChI is InChI=1S/C36H49N5O6/c1-7-15-37-33(45)31(43)25(8-2)38-32(44)29-26-24(36(26,5)6)18-41(29)34(46)28(23-16-21-11-9-10-12-22(21)17-23)40-35(47)39-27(19(3)4)30(42)20-13-14-20/h7,9-12,19-20,23-29H,1,8,13-18H2,2-6H3,(H,37,45)(H,38,44)(H2,39,40,47)/t24-,25?,26-,27-,28-,29-/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 647.82 g/mol, XLogP of 2.32, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 89244274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).