(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]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

C35H55N5O7 — CID 58845991

About (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]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

(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]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 58845991) has the molecular formula C35H55N5O7 and a molecular weight of 657.85 g/mol. Its IUPAC name is (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]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: (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]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: 58845991
• Molecular Formula: C35H55N5O7
• Molecular Weight: 657.85 g/mol
• Exact Mass: 657.41
• IUPAC Name: (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]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]1[C@H]2CC(C)(C)O[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C(C)C)C1CCCCC1
• InChI: InChI=1S/C35H55N5O7/c1-7-12-24(30(42)32(44)36-17-8-2)37-31(43)28-23-18-35(5,6)47-25(23)19-40(28)33(45)27(21-13-10-9-11-14-21)39-34(46)38-26(20(3)4)29(41)22-15-16-22/h8,20-28H,2,7,9-19H2,1,3-6H3,(H,36,44)(H,37,43)(H2,38,39,46)/t23-,24?,25-,26-,27-,28-/m0/s1
• InChIKey: PNNAAXQFRKSJGF-ZHLCOXIHSA-N
• XLogP: 2.79
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.85
LogP ≤ 5	2.79
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-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]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 (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]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 58845991) is (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]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 (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]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 (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]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]1[C@H]2CC(C)(C)O[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C(C)C)C1CCCCC1.

What is the InChIKey of (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]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 PNNAAXQFRKSJGF-ZHLCOXIHSA-N. The full InChI is InChI=1S/C35H55N5O7/c1-7-12-24(30(42)32(44)36-17-8-2)37-31(43)28-23-18-35(5,6)47-25(23)19-40(28)33(45)27(21-13-10-9-11-14-21)39-34(46)38-26(20(3)4)29(41)22-15-16-22/h8,20-28H,2,7,9-19H2,1,3-6H3,(H,36,44)(H,37,43)(H2,38,39,46)/t23-,24?,25-,26-,27-,28-/m0/s1.

What are the key properties of (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]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?

(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]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 657.85 g/mol, XLogP of 2.79, 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-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]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 58845991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).