(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide

C36H60N6O8S — CID 59303297

About (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide

(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide (PubChem CID 59303297) has the molecular formula C36H60N6O8S and a molecular weight of 736.98 g/mol. Its IUPAC name is (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide.

Molecular Properties

• Compound Name: (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide
• PubChem CID: 59303297
• Molecular Formula: C36H60N6O8S
• Molecular Weight: 736.98 g/mol
• Exact Mass: 736.42
• IUPAC Name: (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@H]2CC(C)(C)O[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C36H60N6O8S/c1-9-17-37-32(45)30(43)25(18-22-15-16-22)38-31(44)29-24-19-36(5,6)50-26(24)20-42(29)33(46)28(23-13-11-10-12-14-23)40-34(47)39-27(35(2,3)4)21-41(7)51(8,48)49/h9,22-29H,1,10-21H2,2-8H3,(H,37,45)(H,38,44)(H2,39,40,47)/t24-,25?,26-,27+,28-,29-/m0/s1
• InChIKey: BRWJJLJZDWUFCD-YEUYUNTLSA-N
• XLogP: 2.09
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.98
LogP ≤ 5	2.09
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 (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide?

The IUPAC name of (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide (CID 59303297) is (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide.

What is the SMILES notation for (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide?

The canonical SMILES for (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@H]2CC(C)(C)O[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C1CCCCC1.

What is the InChIKey of (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide?

The InChIKey is BRWJJLJZDWUFCD-YEUYUNTLSA-N. The full InChI is InChI=1S/C36H60N6O8S/c1-9-17-37-32(45)30(43)25(18-22-15-16-22)38-31(44)29-24-19-36(5,6)50-26(24)20-42(29)33(46)28(23-13-11-10-12-14-23)40-34(47)39-27(35(2,3)4)21-41(7)51(8,48)49/h9,22-29H,1,10-21H2,2-8H3,(H,37,45)(H,38,44)(H2,39,40,47)/t24-,25?,26-,27+,28-,29-/m0/s1.

What are the key properties of (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide?

(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide has a molecular weight of 736.98 g/mol, XLogP of 2.09, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide is sourced from PubChem (CID 59303297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).