(3S,3aS)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-3,3-dimethylbutyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4,4-dimethyl-1,3,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxamide

C43H66N6O7 — CID 143100727

About (3S,3aS)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-3,3-dimethylbutyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4,4-dimethyl-1,3,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxamide

(3S,3aS)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-3,3-dimethylbutyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4,4-dimethyl-1,3,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 143100727) has the molecular formula C43H66N6O7 and a molecular weight of 779.04 g/mol. Its IUPAC name is (3S,3aS)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-3,3-dimethylbutyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4,4-dimethyl-1,3,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-3,3-dimethylbutyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4,4-dimethyl-1,3,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 143100727
• Molecular Formula: C43H66N6O7
• Molecular Weight: 779.04 g/mol
• Exact Mass: 778.50
• IUPAC Name: (3S,3aS)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-3,3-dimethylbutyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4,4-dimethyl-1,3,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2C(=CCC2(C)C)CN1C(=O)[C@@H](NC(=O)NC[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C43H66N6O7/c1-9-19-44-38(54)36(52)30(20-26-15-16-26)46-37(53)35-33-28(17-18-43(33,7)8)24-49(35)39(55)34(27-13-11-10-12-14-27)47-40(56)45-23-29(41(2,3)4)25-48-31(50)21-42(5,6)22-32(48)51/h9,17,26-27,29-30,33-35H,1,10-16,18-25H2,2-8H3,(H,44,54)(H,46,53)(H2,45,47,56)/t29-,30?,33+,34+,35+/m1/s1
• InChIKey: IWQIASNSLASNJY-CVYXEQJFSA-N
• XLogP: 4.41
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	779.04
LogP ≤ 5	4.41
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-3,3-dimethylbutyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4,4-dimethyl-1,3,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-3,3-dimethylbutyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4,4-dimethyl-1,3,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxamide (CID 143100727) is (3S,3aS)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-3,3-dimethylbutyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4,4-dimethyl-1,3,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-3,3-dimethylbutyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4,4-dimethyl-1,3,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-3,3-dimethylbutyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4,4-dimethyl-1,3,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2C(=CCC2(C)C)CN1C(=O)[C@@H](NC(=O)NC[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C1CCCCC1.

What is the InChIKey of (3S,3aS)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-3,3-dimethylbutyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4,4-dimethyl-1,3,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is IWQIASNSLASNJY-CVYXEQJFSA-N. The full InChI is InChI=1S/C43H66N6O7/c1-9-19-44-38(54)36(52)30(20-26-15-16-26)46-37(53)35-33-28(17-18-43(33,7)8)24-49(35)39(55)34(27-13-11-10-12-14-27)47-40(56)45-23-29(41(2,3)4)25-48-31(50)21-42(5,6)22-32(48)51/h9,17,26-27,29-30,33-35H,1,10-16,18-25H2,2-8H3,(H,44,54)(H,46,53)(H2,45,47,56)/t29-,30?,33+,34+,35+/m1/s1.

What are the key properties of (3S,3aS)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-3,3-dimethylbutyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4,4-dimethyl-1,3,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-3,3-dimethylbutyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4,4-dimethyl-1,3,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 779.04 g/mol, XLogP of 4.41, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-3,3-dimethylbutyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4,4-dimethyl-1,3,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 143100727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).