4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methanidylamino]ethoxy]-2-methyl-5-(methyl-methylimino-sulfanylidene-λ6-sulfanyl)-N-(3-methyl-2-pyridinyl)benzamide;lawrencium

C34H42LrN6O3S2-2 — CID 178151308

About 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methanidylamino]ethoxy]-2-methyl-5-(methyl-methylimino-sulfanylidene-λ6-sulfanyl)-N-(3-methyl-2-pyridinyl)benzamide;lawrencium

4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methanidylamino]ethoxy]-2-methyl-5-(methyl-methylimino-sulfanylidene-λ6-sulfanyl)-N-(3-methyl-2-pyridinyl)benzamide;lawrencium (PubChem CID 178151308) has the molecular formula C34H42LrN6O3S2-2 and a molecular weight of 908.88 g/mol. Its IUPAC name is 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methanidylamino]ethoxy]-2-methyl-5-(methyl-methylimino-sulfanylidene-λ6-sulfanyl)-N-(3-methyl-2-pyridinyl)benzamide;lawrencium.

Molecular Properties

• Compound Name: 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methanidylamino]ethoxy]-2-methyl-5-(methyl-methylimino-sulfanylidene-λ6-sulfanyl)-N-(3-methyl-2-pyridinyl)benzamide;lawrencium
• PubChem CID: 178151308
• Molecular Formula: C34H42LrN6O3S2-2
• Molecular Weight: 908.88 g/mol
• Exact Mass: 908.39
• IUPAC Name: 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methanidylamino]ethoxy]-2-methyl-5-(methyl-methylimino-sulfanylidene-λ6-sulfanyl)-N-(3-methyl-2-pyridinyl)benzamide;lawrencium
• SMILES: C=CC(=O)N([CH-]C)CCN([CH2-])C[C@@H](Oc1cc(C)c(C(=O)Nc2ncccc2C)cc1[S@](C)(=S)=NC)c1ccc(C2CC2)cn1.[Lr]
• InChI: InChI=1S/C34H42N6O3S2.Lr/c1-8-32(41)40(9-2)18-17-39(6)22-30(28-15-14-26(21-37-28)25-12-13-25)43-29-19-24(4)27(20-31(29)45(7,44)35-5)34(42)38-33-23(3)11-10-16-36-33;/h8-11,14-16,19-21,25,30H,1,6,12-13,17-18,22H2,2-5,7H3,(H,36,38,42);/q-2;/t30-,45+;/m1./s1
• InChIKey: GQRPXFJATCSKNW-QSPRLJPBSA-N
• XLogP: 6.05
• TPSA: 100.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.88
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methanidylamino]ethoxy]-2-methyl-5-(methyl-methylimino-sulfanylidene-λ6-sulfanyl)-N-(3-methyl-2-pyridinyl)benzamide;lawrencium?

The IUPAC name of 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methanidylamino]ethoxy]-2-methyl-5-(methyl-methylimino-sulfanylidene-λ6-sulfanyl)-N-(3-methyl-2-pyridinyl)benzamide;lawrencium (CID 178151308) is 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methanidylamino]ethoxy]-2-methyl-5-(methyl-methylimino-sulfanylidene-λ6-sulfanyl)-N-(3-methyl-2-pyridinyl)benzamide;lawrencium.

What is the SMILES notation for 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methanidylamino]ethoxy]-2-methyl-5-(methyl-methylimino-sulfanylidene-λ6-sulfanyl)-N-(3-methyl-2-pyridinyl)benzamide;lawrencium?

The canonical SMILES for 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methanidylamino]ethoxy]-2-methyl-5-(methyl-methylimino-sulfanylidene-λ6-sulfanyl)-N-(3-methyl-2-pyridinyl)benzamide;lawrencium is C=CC(=O)N([CH-]C)CCN([CH2-])C[C@@H](Oc1cc(C)c(C(=O)Nc2ncccc2C)cc1[S@](C)(=S)=NC)c1ccc(C2CC2)cn1.[Lr].

What is the InChIKey of 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methanidylamino]ethoxy]-2-methyl-5-(methyl-methylimino-sulfanylidene-λ6-sulfanyl)-N-(3-methyl-2-pyridinyl)benzamide;lawrencium?

The InChIKey is GQRPXFJATCSKNW-QSPRLJPBSA-N. The full InChI is InChI=1S/C34H42N6O3S2.Lr/c1-8-32(41)40(9-2)18-17-39(6)22-30(28-15-14-26(21-37-28)25-12-13-25)43-29-19-24(4)27(20-31(29)45(7,44)35-5)34(42)38-33-23(3)11-10-16-36-33;/h8-11,14-16,19-21,25,30H,1,6,12-13,17-18,22H2,2-5,7H3,(H,36,38,42);/q-2;/t30-,45+;/m1./s1.

What are the key properties of 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methanidylamino]ethoxy]-2-methyl-5-(methyl-methylimino-sulfanylidene-λ6-sulfanyl)-N-(3-methyl-2-pyridinyl)benzamide;lawrencium?

4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methanidylamino]ethoxy]-2-methyl-5-(methyl-methylimino-sulfanylidene-λ6-sulfanyl)-N-(3-methyl-2-pyridinyl)benzamide;lawrencium has a molecular weight of 908.88 g/mol, XLogP of 6.05, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methanidylamino]ethoxy]-2-methyl-5-(methyl-methylimino-sulfanylidene-λ6-sulfanyl)-N-(3-methyl-2-pyridinyl)benzamide;lawrencium is sourced from PubChem (CID 178151308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).