(3aR,4S,6aR)-5-[(1S)-1-cyclohexyl-1-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]propan-2-yl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide

C39H66N6O6 — CID 58769741

About (3aR,4S,6aR)-5-[(1S)-1-cyclohexyl-1-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]propan-2-yl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide

(3aR,4S,6aR)-5-[(1S)-1-cyclohexyl-1-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]propan-2-yl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide (PubChem CID 58769741) has the molecular formula C39H66N6O6 and a molecular weight of 714.99 g/mol. Its IUPAC name is (3aR,4S,6aR)-5-[(1S)-1-cyclohexyl-1-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]propan-2-yl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-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-[(1S)-1-cyclohexyl-1-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]propan-2-yl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide
• PubChem CID: 58769741
• Molecular Formula: C39H66N6O6
• Molecular Weight: 714.99 g/mol
• Exact Mass: 714.50
• IUPAC Name: (3aR,4S,6aR)-5-[(1S)-1-cyclohexyl-1-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]propan-2-yl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@H]2CC(C)(C)O[C@H]2CN1C(C)[C@@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C39H66N6O6/c1-9-16-28(34(47)36(49)40-20-10-2)41-35(48)33-27-22-39(7,8)51-29(27)23-45(33)25(3)32(26-17-12-11-13-18-26)43-37(50)42-30(38(4,5)6)24-44-21-15-14-19-31(44)46/h10,25-30,32-33H,2,9,11-24H2,1,3-8H3,(H,40,49)(H,41,48)(H2,42,43,50)/t25?,27-,28?,29-,30+,32+,33-/m0/s1
• InChIKey: NRTQXDJRVOAGOZ-NDLBRSCLSA-N
• XLogP: 4.07
• TPSA: 149.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.99
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[(1S)-1-cyclohexyl-1-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]propan-2-yl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-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-[(1S)-1-cyclohexyl-1-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]propan-2-yl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide (CID 58769741) is (3aR,4S,6aR)-5-[(1S)-1-cyclohexyl-1-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]propan-2-yl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-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-[(1S)-1-cyclohexyl-1-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]propan-2-yl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-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-[(1S)-1-cyclohexyl-1-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]propan-2-yl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@H]2CC(C)(C)O[C@H]2CN1C(C)[C@@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)(C)C)C1CCCCC1.

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

The InChIKey is NRTQXDJRVOAGOZ-NDLBRSCLSA-N. The full InChI is InChI=1S/C39H66N6O6/c1-9-16-28(34(47)36(49)40-20-10-2)41-35(48)33-27-22-39(7,8)51-29(27)23-45(33)25(3)32(26-17-12-11-13-18-26)43-37(50)42-30(38(4,5)6)24-44-21-15-14-19-31(44)46/h10,25-30,32-33H,2,9,11-24H2,1,3-8H3,(H,40,49)(H,41,48)(H2,42,43,50)/t25?,27-,28?,29-,30+,32+,33-/m0/s1.

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

(3aR,4S,6aR)-5-[(1S)-1-cyclohexyl-1-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]propan-2-yl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide has a molecular weight of 714.99 g/mol, XLogP of 4.07, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,6aR)-5-[(1S)-1-cyclohexyl-1-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]propan-2-yl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide is sourced from PubChem (CID 58769741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).