(1R,2S,5S)-3-[(2R)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1-oxo-3H-pyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C37H55N7O7 — CID 58766861

About (1R,2S,5S)-3-[(2R)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1-oxo-3H-pyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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-[(2R)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1-oxo-3H-pyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58766861) has the molecular formula C37H55N7O7 and a molecular weight of 709.89 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2R)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1-oxo-3H-pyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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-[(2R)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1-oxo-3H-pyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58766861
• Molecular Formula: C37H55N7O7
• Molecular Weight: 709.89 g/mol
• Exact Mass: 709.42
• IUPAC Name: (1R,2S,5S)-3-[(2R)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1-oxo-3H-pyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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](CN1Cc3c[n+]([O-])ccc3C1=O)C(C)(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C37H55N7O7/c1-11-13-24(28(45)31(47)38-15-12-2)39-30(46)27-26-23(37(26,9)10)19-44(27)33(49)29(36(6,7)8)41-34(50)40-25(35(3,4)5)20-42-17-21-18-43(51)16-14-22(21)32(42)48/h12,14,16,18,23-27,29H,2,11,13,15,17,19-20H2,1,3-10H3,(H,38,47)(H,39,46)(H2,40,41,50)/t23-,24?,25+,26-,27-,29-/m0/s1
• InChIKey: NOVSWTKSEHDOQV-KODZEHFJSA-N
• XLogP: 2.04
• TPSA: 183.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.89
LogP ≤ 5	2.04
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'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2R)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1-oxo-3H-pyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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-[(2R)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1-oxo-3H-pyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58766861) is (1R,2S,5S)-3-[(2R)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1-oxo-3H-pyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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-[(2R)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1-oxo-3H-pyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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-[(2R)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1-oxo-3H-pyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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](CN1Cc3c[n+]([O-])ccc3C1=O)C(C)(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2R)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1-oxo-3H-pyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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 NOVSWTKSEHDOQV-KODZEHFJSA-N. The full InChI is InChI=1S/C37H55N7O7/c1-11-13-24(28(45)31(47)38-15-12-2)39-30(46)27-26-23(37(26,9)10)19-44(27)33(49)29(36(6,7)8)41-34(50)40-25(35(3,4)5)20-42-17-21-18-43(51)16-14-22(21)32(42)48/h12,14,16,18,23-27,29H,2,11,13,15,17,19-20H2,1,3-10H3,(H,38,47)(H,39,46)(H2,40,41,50)/t23-,24?,25+,26-,27-,29-/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2R)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1-oxo-3H-pyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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-[(2R)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1-oxo-3H-pyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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 709.89 g/mol, XLogP of 2.04, 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-[(2R)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1-oxo-3H-pyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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 58766861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).