(4S)-5-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-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

C32H52N4O6 — CID 58263135

About (4S)-5-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-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

(4S)-5-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-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 58263135) has the molecular formula C32H52N4O6 and a molecular weight of 588.79 g/mol. Its IUPAC name is (4S)-5-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-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: (4S)-5-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-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: 58263135
• Molecular Formula: C32H52N4O6
• Molecular Weight: 588.79 g/mol
• Exact Mass: 588.39
• IUPAC Name: (4S)-5-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-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]1C2CC(C)(C)OC2CN1C(=O)[C@@H](NC(=O)CC(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C32H52N4O6/c1-8-13-22(27(38)29(40)33-16-9-2)34-28(39)26-21-17-32(6,7)42-23(21)19-36(26)30(41)25(20-14-11-10-12-15-20)35-24(37)18-31(3,4)5/h9,20-23,25-26H,2,8,10-19H2,1,3-7H3,(H,33,40)(H,34,39)(H,35,37)/t21?,22?,23?,25-,26-/m0/s1
• InChIKey: MFXSZJZNWQUVIB-CRNJPPFSSA-N
• XLogP: 3.04
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.79
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 (4S)-5-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-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 (4S)-5-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-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 58263135) is (4S)-5-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-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 (4S)-5-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-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 (4S)-5-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-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]1C2CC(C)(C)OC2CN1C(=O)[C@@H](NC(=O)CC(C)(C)C)C1CCCCC1.

What is the InChIKey of (4S)-5-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-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 MFXSZJZNWQUVIB-CRNJPPFSSA-N. The full InChI is InChI=1S/C32H52N4O6/c1-8-13-22(27(38)29(40)33-16-9-2)34-28(39)26-21-17-32(6,7)42-23(21)19-36(26)30(41)25(20-14-11-10-12-15-20)35-24(37)18-31(3,4)5/h9,20-23,25-26H,2,8,10-19H2,1,3-7H3,(H,33,40)(H,34,39)(H,35,37)/t21?,22?,23?,25-,26-/m0/s1.

What are the key properties of (4S)-5-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-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?

(4S)-5-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-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 588.79 g/mol, XLogP of 3.04, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-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 58263135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).