(1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C38H58N6O7S2 — CID 89374878

About (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 89374878) has the molecular formula C38H58N6O7S2 and a molecular weight of 775.05 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 89374878
• Molecular Formula: C38H58N6O7S2
• Molecular Weight: 775.05 g/mol
• Exact Mass: 774.38
• IUPAC Name: (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-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](CN(C(C)C)S(=O)(=O)c1cccs1)C(=C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C38H58N6O7S2/c1-11-17-39-34(47)31(45)26(19-24-14-12-15-24)40-33(46)30-29-25(38(29,9)10)20-43(30)35(48)32(37(6,7)8)42-36(49)41-27(22(2)3)21-44(23(4)5)53(50,51)28-16-13-18-52-28/h11,13,16,18,23-27,29-30,32H,1-2,12,14-15,17,19-21H2,3-10H3,(H,39,47)(H,40,46)(H2,41,42,49)/t25-,26?,27+,29-,30-,32+/m0/s1
• InChIKey: YIKKPTLXSUAJMH-JZBIKWGOSA-N
• XLogP: 3.84
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	775.05
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)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 89374878) is (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-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](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)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is YIKKPTLXSUAJMH-JZBIKWGOSA-N. The full InChI is InChI=1S/C38H58N6O7S2/c1-11-17-39-34(47)31(45)26(19-24-14-12-15-24)40-33(46)30-29-25(38(29,9)10)20-43(30)35(48)32(37(6,7)8)42-36(49)41-27(22(2)3)21-44(23(4)5)53(50,51)28-16-13-18-52-28/h11,13,16,18,23-27,29-30,32H,1-2,12,14-15,17,19-21H2,3-10H3,(H,39,47)(H,40,46)(H2,41,42,49)/t25-,26?,27+,29-,30-,32+/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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 775.05 g/mol, XLogP of 3.84, 17 rotatable bonds, 4 hydrogen bond donors, and 8 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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[propan-2-yl(thiophen-2-ylsulfonyl)amino]but-3-en-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 89374878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).