(2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H51N5O6 — CID 58845705

About (2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58845705) has the molecular formula C35H51N5O6 and a molecular weight of 637.82 g/mol. Its IUPAC name is (2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58845705
• Molecular Formula: C35H51N5O6
• Molecular Weight: 637.82 g/mol
• Exact Mass: 637.38
• IUPAC Name: (2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2C([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)CCc1ccccc1
• InChI: InChI=1S/C35H51N5O6/c1-19(2)26(24(41)16-15-20-11-9-8-10-12-20)38-33(46)39-29(34(3,4)5)32(45)40-18-22-25(35(22,6)7)27(40)31(44)37-23(17-21-13-14-21)28(42)30(36)43/h8-12,19,21-23,25-27,29H,13-18H2,1-7H3,(H2,36,43)(H,37,44)(H2,38,39,46)/t22-,23?,25?,26-,27-,29+/m0/s1
• InChIKey: GRXWSNJYVQICQF-UKGPBBOPSA-N
• XLogP: 2.75
• TPSA: 167.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.82
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58845705) is (2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2C([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)CCc1ccccc1.

What is the InChIKey of (2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is GRXWSNJYVQICQF-UKGPBBOPSA-N. The full InChI is InChI=1S/C35H51N5O6/c1-19(2)26(24(41)16-15-20-11-9-8-10-12-20)38-33(46)39-29(34(3,4)5)32(45)40-18-22-25(35(22,6)7)27(40)31(44)37-23(17-21-13-14-21)28(42)30(36)43/h8-12,19,21-23,25-27,29H,13-18H2,1-7H3,(H2,36,43)(H,37,44)(H2,38,39,46)/t22-,23?,25?,26-,27-,29+/m0/s1.

What are the key properties of (2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 637.82 g/mol, XLogP of 2.75, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58845705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).