(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C33H54N6O7 — CID 58846014

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

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58846014) has the molecular formula C33H54N6O7 and a molecular weight of 646.83 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58846014
• Molecular Formula: C33H54N6O7
• Molecular Weight: 646.83 g/mol
• Exact Mass: 646.41
• IUPAC Name: (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)N1CCOCC1)C(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C33H54N6O7/c1-10-12-21(25(40)28(42)34-13-11-2)35-27(41)24-22-20(33(22,8)9)18-39(24)30(44)26(32(5,6)7)37-31(45)36-23(19(3)4)29(43)38-14-16-46-17-15-38/h11,19-24,26H,2,10,12-18H2,1,3-9H3,(H,34,42)(H,35,41)(H2,36,37,45)/t20-,21?,22-,23-,24-,26+/m0/s1
• InChIKey: GINNQPJWNWJSSO-JPUJIRCBSA-N
• XLogP: 1.22
• TPSA: 166.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.83
LogP ≤ 5	1.22
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 (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58846014) is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

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

The canonical SMILES for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)N1CCOCC1)C(C)C)C(C)(C)C)C2(C)C.

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

The InChIKey is GINNQPJWNWJSSO-JPUJIRCBSA-N. The full InChI is InChI=1S/C33H54N6O7/c1-10-12-21(25(40)28(42)34-13-11-2)35-27(41)24-22-20(33(22,8)9)18-39(24)30(44)26(32(5,6)7)37-31(45)36-23(19(3)4)29(43)38-14-16-46-17-15-38/h11,19-24,26H,2,10,12-18H2,1,3-9H3,(H,34,42)(H,35,41)(H2,36,37,45)/t20-,21?,22-,23-,24-,26+/m0/s1.

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

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 646.83 g/mol, XLogP of 1.22, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58846014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).