(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-4-methyl-1-(2-oxopiperidin-1-yl)pentan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C36H58N6O6 — CID 58856973

About (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-4-methyl-1-(2-oxopiperidin-1-yl)pentan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-4-methyl-1-(2-oxopiperidin-1-yl)pentan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58856973) has the molecular formula C36H58N6O6 and a molecular weight of 670.90 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-4-methyl-1-(2-oxopiperidin-1-yl)pentan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-4-methyl-1-(2-oxopiperidin-1-yl)pentan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58856973
• Molecular Formula: C36H58N6O6
• Molecular Weight: 670.90 g/mol
• Exact Mass: 670.44
• IUPAC Name: (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-4-methyl-1-(2-oxopiperidin-1-yl)pentan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CC(C)C)CN1CCCCC1=O)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C36H58N6O6/c1-9-15-37-32(46)29(44)25(18-22-13-14-22)39-31(45)28-27-24(36(27,7)8)20-42(28)33(47)30(35(4,5)6)40-34(48)38-23(17-21(2)3)19-41-16-11-10-12-26(41)43/h9,21-25,27-28,30H,1,10-20H2,2-8H3,(H,37,46)(H,39,45)(H2,38,40,48)/t23-,24-,25?,27-,28-,30+/m0/s1
• InChIKey: LEGAKFVZJWRIPV-OSQXYVIHSA-N
• XLogP: 2.77
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.90
LogP ≤ 5	2.77
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)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-4-methyl-1-(2-oxopiperidin-1-yl)pentan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-4-methyl-1-(2-oxopiperidin-1-yl)pentan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58856973) is (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-4-methyl-1-(2-oxopiperidin-1-yl)pentan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-4-methyl-1-(2-oxopiperidin-1-yl)pentan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-4-methyl-1-(2-oxopiperidin-1-yl)pentan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CC(C)C)CN1CCCCC1=O)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-4-methyl-1-(2-oxopiperidin-1-yl)pentan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is LEGAKFVZJWRIPV-OSQXYVIHSA-N. The full InChI is InChI=1S/C36H58N6O6/c1-9-15-37-32(46)29(44)25(18-22-13-14-22)39-31(45)28-27-24(36(27,7)8)20-42(28)33(47)30(35(4,5)6)40-34(48)38-23(17-21(2)3)19-41-16-11-10-12-26(41)43/h9,21-25,27-28,30H,1,10-20H2,2-8H3,(H,37,46)(H,39,45)(H2,38,40,48)/t23-,24-,25?,27-,28-,30+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-4-methyl-1-(2-oxopiperidin-1-yl)pentan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-4-methyl-1-(2-oxopiperidin-1-yl)pentan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 670.90 g/mol, XLogP of 2.77, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-4-methyl-1-(2-oxopiperidin-1-yl)pentan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58856973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).