(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C37H58N6O7S2 — CID 89374879

About (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 89374879) has the molecular formula C37H58N6O7S2 and a molecular weight of 763.04 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 89374879
• Molecular Formula: C37H58N6O7S2
• Molecular Weight: 763.04 g/mol
• Exact Mass: 762.38
• IUPAC Name: (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-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(C)C)S(=O)(=O)c1cccs1)C(=C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C37H58N6O7S2/c1-12-14-16-25(30(44)33(46)38-18-13-2)39-32(45)29-28-24(37(28,10)11)20-42(29)34(47)31(36(7,8)9)41-35(48)40-26(22(3)4)21-43(23(5)6)52(49,50)27-17-15-19-51-27/h13,15,17,19,23-26,28-29,31H,2-3,12,14,16,18,20-21H2,1,4-11H3,(H,38,46)(H,39,45)(H2,40,41,48)/t24-,25?,26+,28-,29-,31+/m0/s1
• InChIKey: NRTSAEOHJRHESU-DDTHQQGESA-N
• XLogP: 3.84
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	763.04
LogP ≤ 5	3.84
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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 89374879) is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-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(C)C)S(=O)(=O)c1cccs1)C(=C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-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 NRTSAEOHJRHESU-DDTHQQGESA-N. The full InChI is InChI=1S/C37H58N6O7S2/c1-12-14-16-25(30(44)33(46)38-18-13-2)39-32(45)29-28-24(37(28,10)11)20-42(29)34(47)31(36(7,8)9)41-35(48)40-26(22(3)4)21-43(23(5)6)52(49,50)27-17-15-19-51-27/h13,15,17,19,23-26,28-29,31H,2-3,12,14,16,18,20-21H2,1,4-11H3,(H,38,46)(H,39,45)(H2,40,41,48)/t24-,25?,26+,28-,29-,31+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-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 763.04 g/mol, XLogP of 3.84, 18 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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-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 89374879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).