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

C38H55N7O8 — CID 58799640

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

(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1,3-dioxopyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58799640) has the molecular formula C38H55N7O8 and a molecular weight of 737.90 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1,3-dioxopyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1,3-dioxopyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58799640
• Molecular Formula: C38H55N7O8
• Molecular Weight: 737.90 g/mol
• Exact Mass: 737.41
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1,3-dioxopyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)c3cc[n+]([O-])cc3C1=O)C(C)(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C38H55N7O8/c1-11-13-14-24(28(46)31(48)39-16-12-2)40-30(47)27-26-23(38(26,9)10)19-44(27)34(51)29(37(6,7)8)42-35(52)41-25(36(3,4)5)20-45-32(49)21-15-17-43(53)18-22(21)33(45)50/h12,15,17-18,23-27,29H,2,11,13-14,16,19-20H2,1,3-10H3,(H,39,48)(H,40,47)(H2,41,42,52)/t23-,24?,25+,26-,27-,29+/m0/s1
• InChIKey: NNUNPEASYCZVRY-CDTBGYEQSA-N
• XLogP: 2.07
• TPSA: 201.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	737.90
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1,3-dioxopyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1,3-dioxopyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58799640) is (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1,3-dioxopyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1,3-dioxopyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1,3-dioxopyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)c3cc[n+]([O-])cc3C1=O)C(C)(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1,3-dioxopyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is NNUNPEASYCZVRY-CDTBGYEQSA-N. The full InChI is InChI=1S/C38H55N7O8/c1-11-13-14-24(28(46)31(48)39-16-12-2)40-30(47)27-26-23(38(26,9)10)19-44(27)34(51)29(37(6,7)8)42-35(52)41-25(36(3,4)5)20-45-32(49)21-15-17-43(53)18-22(21)33(45)50/h12,15,17-18,23-27,29H,2,11,13-14,16,19-20H2,1,3-10H3,(H,39,48)(H,40,47)(H2,41,42,52)/t23-,24?,25+,26-,27-,29+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1,3-dioxopyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1,3-dioxopyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 737.90 g/mol, XLogP of 2.07, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-oxido-1,3-dioxopyrrolo[3,4-c]pyridin-5-ium-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58799640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).