(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutan-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

C39H61ClN6O8S — CID 58821345

About (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutan-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)-1-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutan-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 58821345) has the molecular formula C39H61ClN6O8S and a molecular weight of 809.47 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutan-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)-1-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutan-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: 58821345
• Molecular Formula: C39H61ClN6O8S
• Molecular Weight: 809.47 g/mol
• Exact Mass: 808.40
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutan-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](CN(C)S(=O)(=O)c1cc(Cl)ccc1OC)C(C)(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C39H61ClN6O8S/c1-13-15-16-25(31(47)34(49)41-19-14-2)42-33(48)30-29-24(39(29,9)10)21-46(30)35(50)32(38(6,7)8)44-36(51)43-28(37(3,4)5)22-45(11)55(52,53)27-20-23(40)17-18-26(27)54-12/h14,17-18,20,24-25,28-30,32H,2,13,15-16,19,21-22H2,1,3-12H3,(H,41,49)(H,42,48)(H2,43,44,51)/t24-,25?,28+,29-,30-,32+/m0/s1
• InChIKey: DGWPRVROYPTRKN-GMSBFXRASA-N
• XLogP: 4.13
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	809.47
LogP ≤ 5	4.13
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'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutan-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)-1-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutan-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 58821345) is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutan-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)-1-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutan-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)-1-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutan-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](CN(C)S(=O)(=O)c1cc(Cl)ccc1OC)C(C)(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutan-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 DGWPRVROYPTRKN-GMSBFXRASA-N. The full InChI is InChI=1S/C39H61ClN6O8S/c1-13-15-16-25(31(47)34(49)41-19-14-2)42-33(48)30-29-24(39(29,9)10)21-46(30)35(50)32(38(6,7)8)44-36(51)43-28(37(3,4)5)22-45(11)55(52,53)27-20-23(40)17-18-26(27)54-12/h14,17-18,20,24-25,28-30,32H,2,13,15-16,19,21-22H2,1,3-12H3,(H,41,49)(H,42,48)(H2,43,44,51)/t24-,25?,28+,29-,30-,32+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutan-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)-1-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutan-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 809.47 g/mol, XLogP of 4.13, 17 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)-1-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutan-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 58821345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).