(1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H59N7O7S — CID 58799997

About (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58799997) has the molecular formula C35H59N7O7S and a molecular weight of 721.97 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-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-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58799997
• Molecular Formula: C35H59N7O7S
• Molecular Weight: 721.97 g/mol
• Exact Mass: 721.42
• IUPAC Name: (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCN(C)S1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C35H59N7O7S/c1-11-15-36-30(45)27(43)23(18-21-13-12-14-21)37-29(44)26-25-22(35(25,8)9)19-42(26)31(46)28(34(5,6)7)39-32(47)38-24(33(2,3)4)20-41-17-16-40(10)50(41,48)49/h11,21-26,28H,1,12-20H2,2-10H3,(H,36,45)(H,37,44)(H2,38,39,47)/t22-,23?,24+,25-,26-,28+/m0/s1
• InChIKey: KFAJAJGMGYNMEO-OAPFUQOQSA-N
• XLogP: 1.64
• TPSA: 177.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.97
LogP ≤ 5	1.64
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)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-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-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58799997) is (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-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-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-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-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCN(C)S1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C.

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

The InChIKey is KFAJAJGMGYNMEO-OAPFUQOQSA-N. The full InChI is InChI=1S/C35H59N7O7S/c1-11-15-36-30(45)27(43)23(18-21-13-12-14-21)37-29(44)26-25-22(35(25,8)9)19-42(26)31(46)28(34(5,6)7)39-32(47)38-24(33(2,3)4)20-41-17-16-40(10)50(41,48)49/h11,21-26,28H,1,12-20H2,2-10H3,(H,36,45)(H,37,44)(H2,38,39,47)/t22-,23?,24+,25-,26-,28+/m0/s1.

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

(1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 721.97 g/mol, XLogP of 1.64, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58799997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).