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

C36H63N7O7S — CID 58799516

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

(1R,2S,5S)-N-[1-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58799516) has the molecular formula C36H63N7O7S and a molecular weight of 738.01 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-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-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58799516
• Molecular Formula: C36H63N7O7S
• Molecular Weight: 738.01 g/mol
• Exact Mass: 737.45
• IUPAC Name: (1R,2S,5S)-N-[1-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCN(C(C)C)S1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C36H63N7O7S/c1-12-15-37-31(46)28(44)24(18-22-13-14-22)38-30(45)27-26-23(36(26,10)11)19-42(27)32(47)29(35(7,8)9)40-33(48)39-25(34(4,5)6)20-41-16-17-43(21(2)3)51(41,49)50/h12,21-29,44H,1,13-20H2,2-11H3,(H,37,46)(H,38,45)(H2,39,40,48)/t23-,24?,25+,26-,27-,28?,29+/m0/s1
• InChIKey: ZWMXQKXZYVBHLF-SYIQYDPZSA-N
• XLogP: 1.82
• TPSA: 180.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.01
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[1-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-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-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58799516) is (1R,2S,5S)-N-[1-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-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-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-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-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCN(C(C)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-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is ZWMXQKXZYVBHLF-SYIQYDPZSA-N. The full InChI is InChI=1S/C36H63N7O7S/c1-12-15-37-31(46)28(44)24(18-22-13-14-22)38-30(45)27-26-23(36(26,10)11)19-42(27)32(47)29(35(7,8)9)40-33(48)39-25(34(4,5)6)20-41-16-17-43(21(2)3)51(41,49)50/h12,21-29,44H,1,13-20H2,2-11H3,(H,37,46)(H,38,45)(H2,39,40,48)/t23-,24?,25+,26-,27-,28?,29+/m0/s1.

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

(1R,2S,5S)-N-[1-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 738.01 g/mol, XLogP of 1.82, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[1-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58799516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).