(1S,2S,5R)-N-[(Z)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-3-[(2S)-2-[[[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H60N6O7S — CID 143362836

About (1S,2S,5R)-N-[(Z)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-3-[(2S)-2-[[[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,2S,5R)-N-[(Z)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-3-[(2S)-2-[[[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 143362836) has the molecular formula C35H60N6O7S and a molecular weight of 708.97 g/mol. Its IUPAC name is (1S,2S,5R)-N-[(Z)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-3-[(2S)-2-[[[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R)-N-[(Z)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-3-[(2S)-2-[[[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 143362836
• Molecular Formula: C35H60N6O7S
• Molecular Weight: 708.97 g/mol
• Exact Mass: 708.42
• IUPAC Name: (1S,2S,5R)-N-[(Z)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-3-[(2S)-2-[[[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(C/C=C\C)NC(=O)[C@@H]1[C@H]2C(C(C)C)[C@H]2CN1C(=O)[C@@H](NC(O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C35H60N6O7S/c1-11-13-15-23(28(42)31(44)36-16-12-2)37-30(43)27-26-22(25(26)21(3)4)19-41(27)32(45)29(35(8,9)10)39-33(46)38-24(34(5,6)7)20-40-17-14-18-49(40,47)48/h11-13,21-27,29,33,38-39,46H,2,14-20H2,1,3-10H3,(H,36,44)(H,37,43)/b13-11-/t22-,23?,24-,25?,26-,27+,29-,33?/m1/s1
• InChIKey: WPYWKGYMWFIRGA-DOYDYVFVSA-N
• XLogP: 1.36
• TPSA: 177.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.97
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-N-[(Z)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-3-[(2S)-2-[[[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1S,2S,5R)-N-[(Z)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-3-[(2S)-2-[[[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 143362836) is (1S,2S,5R)-N-[(Z)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-3-[(2S)-2-[[[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1S,2S,5R)-N-[(Z)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-3-[(2S)-2-[[[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1S,2S,5R)-N-[(Z)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-3-[(2S)-2-[[[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(C/C=C\C)NC(=O)[C@@H]1[C@H]2C(C(C)C)[C@H]2CN1C(=O)[C@@H](NC(O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (1S,2S,5R)-N-[(Z)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-3-[(2S)-2-[[[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is WPYWKGYMWFIRGA-DOYDYVFVSA-N. The full InChI is InChI=1S/C35H60N6O7S/c1-11-13-15-23(28(42)31(44)36-16-12-2)37-30(43)27-26-22(25(26)21(3)4)19-41(27)32(45)29(35(8,9)10)39-33(46)38-24(34(5,6)7)20-40-17-14-18-49(40,47)48/h11-13,21-27,29,33,38-39,46H,2,14-20H2,1,3-10H3,(H,36,44)(H,37,43)/b13-11-/t22-,23?,24-,25?,26-,27+,29-,33?/m1/s1.

What are the key properties of (1S,2S,5R)-N-[(Z)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-3-[(2S)-2-[[[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1S,2S,5R)-N-[(Z)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-3-[(2S)-2-[[[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 708.97 g/mol, XLogP of 1.36, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-N-[(Z)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-3-[(2S)-2-[[[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 143362836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).