(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(1R)-1-methoxy-3-methyl-1-phenylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H53N5O6 — CID 89243979

About (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(1R)-1-methoxy-3-methyl-1-phenylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(1R)-1-methoxy-3-methyl-1-phenylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 89243979) has the molecular formula C35H53N5O6 and a molecular weight of 639.84 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(1R)-1-methoxy-3-methyl-1-phenylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(1R)-1-methoxy-3-methyl-1-phenylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 89243979
• Molecular Formula: C35H53N5O6
• Molecular Weight: 639.84 g/mol
• Exact Mass: 639.40
• IUPAC Name: (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(1R)-1-methoxy-3-methyl-1-phenylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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)NC(C(C)C)[C@H](OC)c1ccccc1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C35H53N5O6/c1-11-18-36-31(43)27(41)23(12-2)37-30(42)26-24-22(35(24,8)9)19-40(26)32(44)29(34(5,6)7)39-33(45)38-25(20(3)4)28(46-10)21-16-14-13-15-17-21/h11,13-17,20,22-26,28-29H,1,12,18-19H2,2-10H3,(H,36,43)(H,37,42)(H2,38,39,45)/t22-,23?,24-,25?,26-,28+,29+/m0/s1
• InChIKey: PMSUXWPPLISOQZ-OFQZTTCPSA-N
• XLogP: 3.36
• TPSA: 145.94 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	639.84
LogP ≤ 5	3.36
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-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(1R)-1-methoxy-3-methyl-1-phenylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(1R)-1-methoxy-3-methyl-1-phenylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 89243979) is (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(1R)-1-methoxy-3-methyl-1-phenylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

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

The canonical SMILES for (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(1R)-1-methoxy-3-methyl-1-phenylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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)NC(C(C)C)[C@H](OC)c1ccccc1)C(C)(C)C)C2(C)C.

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

The InChIKey is PMSUXWPPLISOQZ-OFQZTTCPSA-N. The full InChI is InChI=1S/C35H53N5O6/c1-11-18-36-31(43)27(41)23(12-2)37-30(42)26-24-22(35(24,8)9)19-40(26)32(44)29(34(5,6)7)39-33(45)38-25(20(3)4)28(46-10)21-16-14-13-15-17-21/h11,13-17,20,22-26,28-29H,1,12,18-19H2,2-10H3,(H,36,43)(H,37,42)(H2,38,39,45)/t22-,23?,24-,25?,26-,28+,29+/m0/s1.

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

(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(1R)-1-methoxy-3-methyl-1-phenylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 639.84 g/mol, XLogP of 3.36, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[(1R)-1-methoxy-3-methyl-1-phenylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 89243979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).