(2R)-N-[(2S)-1-anilino-7-[1-[6-[[4-[hydroxy-(propan-2-ylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide;ethane

C42H68N6O6S — CID 142439580

About (2R)-N-[(2S)-1-anilino-7-[1-[6-[[4-[hydroxy-(propan-2-ylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide;ethane

(2R)-N-[(2S)-1-anilino-7-[1-[6-[[4-[hydroxy-(propan-2-ylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide;ethane (PubChem CID 142439580) has the molecular formula C42H68N6O6S and a molecular weight of 785.11 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-anilino-7-[1-[6-[[4-[hydroxy-(propan-2-ylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide;ethane.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-anilino-7-[1-[6-[[4-[hydroxy-(propan-2-ylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide;ethane
• PubChem CID: 142439580
• Molecular Formula: C42H68N6O6S
• Molecular Weight: 785.11 g/mol
• Exact Mass: 784.49
• IUPAC Name: (2R)-N-[(2S)-1-anilino-7-[1-[6-[[4-[hydroxy-(propan-2-ylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide;ethane
• SMILES: C=C1CC[C@H](C(=O)N[C@@H](CCCCCSC2CC(=O)N(CCCCCC(=O)NCC3CCC(C(O)NC(C)C)CC3)C2=O)C(=O)Nc2ccccc2)N1.CC
• InChI: InChI=1S/C40H62N6O6S.C2H6/c1-27(2)42-37(49)30-20-18-29(19-21-30)26-41-35(47)16-10-5-11-23-46-36(48)25-34(40(46)52)53-24-12-6-9-15-32(38(50)44-31-13-7-4-8-14-31)45-39(51)33-22-17-28(3)43-33;1-2/h4,7-8,13-14,27,29-30,32-34,37,42-43,49H,3,5-6,9-12,15-26H2,1-2H3,(H,41,47)(H,44,50)(H,45,51);1-2H3/t29?,30?,32-,33+,34?,37?;/m0./s1
• InChIKey: MLXYSRNORVVWIT-QMBDKBKASA-N
• XLogP: 5.62
• TPSA: 168.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.11
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-anilino-7-[1-[6-[[4-[hydroxy-(propan-2-ylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide;ethane?

The IUPAC name of (2R)-N-[(2S)-1-anilino-7-[1-[6-[[4-[hydroxy-(propan-2-ylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide;ethane (CID 142439580) is (2R)-N-[(2S)-1-anilino-7-[1-[6-[[4-[hydroxy-(propan-2-ylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide;ethane.

What is the SMILES notation for (2R)-N-[(2S)-1-anilino-7-[1-[6-[[4-[hydroxy-(propan-2-ylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide;ethane?

The canonical SMILES for (2R)-N-[(2S)-1-anilino-7-[1-[6-[[4-[hydroxy-(propan-2-ylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide;ethane is C=C1CC[C@H](C(=O)N[C@@H](CCCCCSC2CC(=O)N(CCCCCC(=O)NCC3CCC(C(O)NC(C)C)CC3)C2=O)C(=O)Nc2ccccc2)N1.CC.

What is the InChIKey of (2R)-N-[(2S)-1-anilino-7-[1-[6-[[4-[hydroxy-(propan-2-ylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide;ethane?

The InChIKey is MLXYSRNORVVWIT-QMBDKBKASA-N. The full InChI is InChI=1S/C40H62N6O6S.C2H6/c1-27(2)42-37(49)30-20-18-29(19-21-30)26-41-35(47)16-10-5-11-23-46-36(48)25-34(40(46)52)53-24-12-6-9-15-32(38(50)44-31-13-7-4-8-14-31)45-39(51)33-22-17-28(3)43-33;1-2/h4,7-8,13-14,27,29-30,32-34,37,42-43,49H,3,5-6,9-12,15-26H2,1-2H3,(H,41,47)(H,44,50)(H,45,51);1-2H3/t29?,30?,32-,33+,34?,37?;/m0./s1.

What are the key properties of (2R)-N-[(2S)-1-anilino-7-[1-[6-[[4-[hydroxy-(propan-2-ylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide;ethane?

(2R)-N-[(2S)-1-anilino-7-[1-[6-[[4-[hydroxy-(propan-2-ylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide;ethane has a molecular weight of 785.11 g/mol, XLogP of 5.62, 22 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-anilino-7-[1-[6-[[4-[hydroxy-(propan-2-ylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 142439580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).