(3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[5-[4-[2-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]butanoyl]pyrazine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C63H80N8O14 — CID 163945550

About (3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[5-[4-[2-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]butanoyl]pyrazine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[5-[4-[2-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]butanoyl]pyrazine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 163945550) has the molecular formula C63H80N8O14 and a molecular weight of 1173.37 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[5-[4-[2-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]butanoyl]pyrazine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[5-[4-[2-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]butanoyl]pyrazine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 163945550
• Molecular Formula: C63H80N8O14
• Molecular Weight: 1173.37 g/mol
• Exact Mass: 1172.58
• IUPAC Name: (3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[5-[4-[2-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]butanoyl]pyrazine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnc(C(=O)CCCOCCOCCOc2cc3c4c(cccc4c2)C(=O)N(C2CCC(=O)N(C)C2=O)C3=O)cn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C63H80N8O14/c1-6-13-45(55(75)58(78)66-39-21-22-39)67-57(77)54-41-18-11-17-38(41)35-70(54)61(81)44(63(2,3)4)32-50(73)53(36-14-8-7-9-15-36)68-56(76)47-34-64-46(33-65-47)49(72)20-12-25-83-26-27-84-28-29-85-40-30-37-16-10-19-42-52(37)43(31-40)60(80)71(59(42)79)48-23-24-51(74)69(5)62(48)82/h10,16,19,30-31,33-34,36,38-39,41,44-45,48,53-54H,6-9,11-15,17-18,20-29,32,35H2,1-5H3,(H,66,78)(H,67,77)(H,68,76)/t38-,41-,44+,45-,48?,53-,54-/m0/s1
• InChIKey: UGMKZNRQXIRQCS-JBBMVGKJSA-N
• XLogP: 5.51
• TPSA: 287.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.37
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[5-[4-[2-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]butanoyl]pyrazine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[5-[4-[2-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]butanoyl]pyrazine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 163945550) is (3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[5-[4-[2-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]butanoyl]pyrazine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[5-[4-[2-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]butanoyl]pyrazine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[5-[4-[2-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]butanoyl]pyrazine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnc(C(=O)CCCOCCOCCOc2cc3c4c(cccc4c2)C(=O)N(C2CCC(=O)N(C)C2=O)C3=O)cn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[5-[4-[2-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]butanoyl]pyrazine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is UGMKZNRQXIRQCS-JBBMVGKJSA-N. The full InChI is InChI=1S/C63H80N8O14/c1-6-13-45(55(75)58(78)66-39-21-22-39)67-57(77)54-41-18-11-17-38(41)35-70(54)61(81)44(63(2,3)4)32-50(73)53(36-14-8-7-9-15-36)68-56(76)47-34-64-46(33-65-47)49(72)20-12-25-83-26-27-84-28-29-85-40-30-37-16-10-19-42-52(37)43(31-40)60(80)71(59(42)79)48-23-24-51(74)69(5)62(48)82/h10,16,19,30-31,33-34,36,38-39,41,44-45,48,53-54H,6-9,11-15,17-18,20-29,32,35H2,1-5H3,(H,66,78)(H,67,77)(H,68,76)/t38-,41-,44+,45-,48?,53-,54-/m0/s1.

What are the key properties of (3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[5-[4-[2-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]butanoyl]pyrazine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[5-[4-[2-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]butanoyl]pyrazine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 1173.37 g/mol, XLogP of 5.51, 27 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[5-[4-[2-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]butanoyl]pyrazine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 163945550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).